data_bmse010014 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010014 _Entry.Title Hydroxyphenylethanol_diacetate _Entry.Version_type update _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2009-07-02 _Entry.Last_release_date 2012-09-13 _Entry.Original_release_date 2009-07-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name Hydroxyphenylethanol_diacetate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 John Ralph ? ? ? bmse010014 2 Sally Ralph ? ? ? bmse010014 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 "NMR Database of Lignin and Cell Wall Model Compounds" "United States Department of Agriculture" USDA bmse010014 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010014 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 36 bmse010014 "1H chemical shifts" 14 bmse010014 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2009-07-22 2009-05-26 original Author "Original spectra from USDA" bmse010014 2 2009-11-11 2009-11-11 update BMRB "added author and source information" bmse010014 3 2010-12-01 2010-12-01 update BMRB "Set correct NMR STAR version" bmse010014 4 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse010014 5 2011-09-07 2011-09-07 update BMRB "Ensured correct reference IDs" bmse010014 6 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse010014 7 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse010014 8 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse010014 9 2012-02-24 2012-02-24 update BMRB "Set Raw_data_flag to no, since there are no raw data" bmse010014 10 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677919 to database loop" bmse010014 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010014 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.PubMed_ID ? _Citation.Title 'NMR Database of Lignin and Cell Wall Model Compounds.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://ars.usda.gov/Services/docs.htm?docid=10491 _Citation.Year 2004 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sally Ralph ? A. ? bmse010014 1 2 John Ralph ? ? ? bmse010014 1 3 Larry Landucci ? L. ? bmse010014 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010014 _Assembly.ID 1 _Assembly.Name 'Hydroxyphenylethanol diacetate' _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Hydroxyphenylethanol-diacetate 1 $Hydroxyphenylethanol-diacetate yes native no no ? ? ? bmse010014 1 stop_ save_ save_Hydroxyphenylethanol-diacetate _Entity.Sf_category entity _Entity.Sf_framecode Hydroxyphenylethanol-diacetate _Entity.Entry_ID bmse010014 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Hydroxyphenylethanol-diacetate _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse010014 1 stop_ save_ save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse010014 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Hydroxyphenylethanol-diacetate . n/a "multiple natural sources" yes . n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010014 1 stop_ save_ save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse010014 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Hydroxyphenylethanol-diacetate . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010014 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse010014 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name 'Hydroxyphenylethanol diacetate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C12H14O4/c1-8(15-9(2)13)11-4-6-12(7-5-11)16-10(3)14/h4-8H,1-3H3 _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C12 H14 O4' _Chem_comp.Formula_weight 222.23716 _Chem_comp.Formula_mono_iso_wt_nat 222.0892089378 _Chem_comp.Formula_mono_iso_wt_13C 234.1294669914 _Chem_comp.Formula_mono_iso_wt_15N 222.0892089378 _Chem_comp.Formula_mono_iso_wt_13C_15N 234.1294669914 _Chem_comp.Image_file_name standards/Hydroxyphenylethanol_diacetate/lit/jr_23.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/Hydroxyphenylethanol_diacetate/lit/jr_23.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID "Hydroxyphenylethanol diacetate" synonym bmse010014 1 1-acetoxy-1-(4-acetoxyphenyl)ethane synonym bmse010014 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID "Hydroxyphenylethanol diacetate" Beilstein bmse010014 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical CC(C1=CC=C(C=C1)OC(C)=O)OC(C)=O bmse010014 1 Isomeric CC(C1=CC=C(C=C1)OC(C)=O)OC(C)=O bmse010014 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 B C ? ? ? ? 247.2864 262.0000 ? ? ? bmse010014 1 C2 AcMe C ? ? ? ? 330.4256 310.0000 ? ? ? bmse010014 1 C3 AcMe C ? ? ? ? 247.2864 70.0000 ? ? ? bmse010014 1 C4 2 C ? ? ? ? 247.2864 198.0000 ? ? ? bmse010014 1 C5 6 C ? ? ? ? 302.7136 198.0000 ? ? ? bmse010014 1 C6 3 C ? ? ? ? 247.2864 166.0000 ? ? ? bmse010014 1 C7 5 C ? ? ? ? 302.7136 166.0000 ? ? ? bmse010014 1 C8 A C ? ? ? ? 275.0016 246.0000 ? ? ? bmse010014 1 C9 AAcC=O C ? ? ? ? 302.7136 294.0000 ? ? ? bmse010014 1 C10 A4AcC=O C ? ? ? ? 247.2864 102.0000 ? ? ? bmse010014 1 C11 1 C ? ? ? ? 275.0016 214.0000 ? ? ? bmse010014 1 C12 4 C ? ? ? ? 275.0016 150.0000 ? ? ? bmse010014 1 O13 ? O ? ? ? ? 275.0016 310.0000 ? ? ? bmse010014 1 O14 ? O ? ? ? ? 219.5744 118.0000 ? ? ? bmse010014 1 O15 ? O ? ? ? ? 302.7136 262.0000 ? ? ? bmse010014 1 O16 ? O ? ? ? ? 275.0016 118.0000 ? ? ? bmse010014 1 H17 B H ? ? ? ? 257.2058 279.1823 ? ? ? bmse010014 1 H18 B H ? ? ? ? 230.1041 271.9194 ? ? ? bmse010014 1 H19 B H ? ? ? ? 237.3671 244.8177 ? ? ? bmse010014 1 H20 AcMe H ? ? ? ? 340.3458 292.8182 ? ? ? bmse010014 1 H21 AcMe H ? ? ? ? 347.6074 319.9202 ? ? ? bmse010014 1 H22 AcMe H ? ? ? ? 320.5054 327.1818 ? ? ? bmse010014 1 H23 AcMe H ? ? ? ? 227.4464 70.0000 ? ? ? bmse010014 1 H24 AcMe H ? ? ? ? 247.2864 50.1600 ? ? ? bmse010014 1 H25 AcMe H ? ? ? ? 267.1264 70.0000 ? ? ? bmse010014 1 H26 2 H ? ? ? ? 230.1046 207.9203 ? ? ? bmse010014 1 H27 6 H ? ? ? ? 319.8956 207.9199 ? ? ? bmse010014 1 H28 3 H ? ? ? ? 230.1046 156.0797 ? ? ? bmse010014 1 H29 5 H ? ? ? ? 319.8956 156.0801 ? ? ? bmse010014 1 H30 A H ? ? ? ? 275.0011 265.8400 ? ? ? bmse010014 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse010014 1 C2 C2 BMRB bmse010014 1 C3 C3 BMRB bmse010014 1 C4 C4 BMRB bmse010014 1 C5 C5 BMRB bmse010014 1 C6 C6 BMRB bmse010014 1 C7 C7 BMRB bmse010014 1 C8 C8 BMRB bmse010014 1 C9 C9 BMRB bmse010014 1 C10 C10 BMRB bmse010014 1 C11 C11 BMRB bmse010014 1 C12 C12 BMRB bmse010014 1 O13 O13 BMRB bmse010014 1 O14 O14 BMRB bmse010014 1 O15 O15 BMRB bmse010014 1 O16 O16 BMRB bmse010014 1 H17 H17 BMRB bmse010014 1 H18 H18 BMRB bmse010014 1 H19 H19 BMRB bmse010014 1 H20 H20 BMRB bmse010014 1 H21 H21 BMRB bmse010014 1 H22 H22 BMRB bmse010014 1 H23 H23 BMRB bmse010014 1 H24 H24 BMRB bmse010014 1 H25 H25 BMRB bmse010014 1 H26 H26 BMRB bmse010014 1 H27 H27 BMRB bmse010014 1 H28 H28 BMRB bmse010014 1 H29 H29 BMRB bmse010014 1 H30 H30 BMRB bmse010014 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C8 ? bmse010014 1 2 covalent SING C2 C9 ? bmse010014 1 3 covalent SING C3 C10 ? bmse010014 1 4 covalent SING C4 C6 ? bmse010014 1 5 covalent DOUB C4 C11 ? bmse010014 1 6 covalent DOUB C5 C7 ? bmse010014 1 7 covalent SING C5 C11 ? bmse010014 1 8 covalent DOUB C6 C12 ? bmse010014 1 9 covalent SING C7 C12 ? bmse010014 1 10 covalent SING C8 C11 ? bmse010014 1 11 covalent SING C8 O15 ? bmse010014 1 12 covalent DOUB C9 O13 ? bmse010014 1 13 covalent SING C9 O15 ? bmse010014 1 14 covalent DOUB C10 O14 ? bmse010014 1 15 covalent SING C10 O16 ? bmse010014 1 16 covalent SING C12 O16 ? bmse010014 1 17 covalent SING C1 H17 ? bmse010014 1 18 covalent SING C1 H18 ? bmse010014 1 19 covalent SING C1 H19 ? bmse010014 1 20 covalent SING C2 H20 ? bmse010014 1 21 covalent SING C2 H21 ? bmse010014 1 22 covalent SING C2 H22 ? bmse010014 1 23 covalent SING C3 H23 ? bmse010014 1 24 covalent SING C3 H24 ? bmse010014 1 25 covalent SING C3 H25 ? bmse010014 1 26 covalent SING C4 H26 ? bmse010014 1 27 covalent SING C5 H27 ? bmse010014 1 28 covalent SING C6 H28 ? bmse010014 1 29 covalent SING C7 H29 ? bmse010014 1 30 covalent SING C8 H30 ? bmse010014 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111677919 sid ? "Hydroxyphenylethanol diacetate" ? "matching entry" ? bmse010014 1 yes USDA_NMR_database 23 "Compound Number" ? "Hydroxyphenylethanol diacetate" ? "matching entry" ? bmse010014 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse010014 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010014 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "Hydroxyphenylethanol diacetate" "natural abundance" 1 $Hydroxyphenylethanol-diacetate ? Solute 44 ? ? mg/ml ? "John Ralph" "Hydroxyphenylethanol diacetate" n/a bmse010014 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010014 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010014 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "Hydroxyphenylethanol diacetate" "natural abundance" 1 $Hydroxyphenylethanol-diacetate ? Solute 44 ? ? mg/ml ? "John Ralph" "Hydroxyphenylethanol diacetate" n/a bmse010014 2 2 acetone "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010014 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010014 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "Hydroxyphenylethanol diacetate" "natural abundance" 1 $Hydroxyphenylethanol-diacetate ? Solute 44 ? ? mg/ml ? "John Ralph" "Hydroxyphenylethanol diacetate" n/a bmse010014 3 2 DMSO "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010014 3 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse010014 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a ? pH bmse010014 1 temperature 297 ? K bmse010014 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010014 _Software.ID 1 _Software.Name X-WINNMR _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker ? ? bmse010014 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010014 1 stop_ save_ save_Bruker_250 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_250 _NMR_spectrometer.Entry_ID bmse010014 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model WM _NMR_spectrometer.Field_strength 250 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse010014 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010014 1 2 "1D 13C" no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010014 1 3 "1D 13C" no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010014 1 4 "1D 13C" no ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010014 1 stop_ save_ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID bmse010014 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 CDCl3 "residual solvent proton" ppm 7.24 internal direct 1.000000000 ? ? ? bmse010014 1 C 13 CDCl3 "solvent carbon" ppm 77.00 internal direct ? ? ? ? bmse010014 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID bmse010014 _Chem_shift_reference.ID 2 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 Acetone-d6 "residual solvent methyl proton" ppm 2.04 internal direct 1.000000000 ? ? ? bmse010014 2 C 13 Acetone-d6 "solvent methyl carbon" ppm 29.83 internal direct ? ? ? ? bmse010014 2 stop_ save_ save_chem_shift_reference_3 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_3 _Chem_shift_reference.Entry_ID bmse010014 _Chem_shift_reference.ID 3 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DMSO-d6 "residual solvent methyl proton" ppm 2.49 internal direct 1.000000000 ? ? ? bmse010014 3 C 13 DMSO-d6 "solvent methyl carbon" ppm 39.50 internal direct ? ? ? ? bmse010014 3 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID bmse010014 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 "1D 13C" 1 $sample_1 bmse010014 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse010014 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 ? ? 1 1 ? 1 C2 C 13 21.10 ? ? 4 ? ? ? ? ? AcMe ? bmse010014 1 2 ? ? 1 1 ? 1 C3 C 13 21.30 ? ? 4 ? ? ? ? ? AcMe ? bmse010014 1 3 ? ? 1 1 ? 1 C1 C 13 22.14 ? ? 1 ? ? ? ? ? B ? bmse010014 1 4 ? ? 1 1 ? 1 C8 C 13 71.68 ? ? 1 ? ? ? ? ? A ? bmse010014 1 5 ? ? 1 1 ? 1 C6 C 13 121.57 ? ? 1 ? ? ? ? ? 3 ? bmse010014 1 6 ? ? 1 1 ? 1 C7 C 13 121.57 ? ? 1 ? ? ? ? ? 5 ? bmse010014 1 7 ? ? 1 1 ? 1 C4 C 13 127.31 ? ? 1 ? ? ? ? ? 2 ? bmse010014 1 8 ? ? 1 1 ? 1 C5 C 13 127.31 ? ? 1 ? ? ? ? ? 6 ? bmse010014 1 9 ? ? 1 1 ? 1 C11 C 13 139.18 ? ? 1 ? ? ? ? ? 1 ? bmse010014 1 10 ? ? 1 1 ? 1 C12 C 13 150.16 ? ? 1 ? ? ? ? ? 4 ? bmse010014 1 11 ? ? 1 1 ? 1 C10 C 13 169.41 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010014 1 12 ? ? 1 1 ? 1 C9 C 13 170.21 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010014 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse010014 1 1 2 bmse010014 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID bmse010014 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 2 $sample_2 bmse010014 2 3 "1D 13C" 2 $sample_2 bmse010014 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse010014 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 ? ? 1 1 ? 1 C2 C 13 20.91 ? ? 4 ? ? ? ? ? AcMe ? bmse010014 2 2 ? ? 1 1 ? 1 C3 C 13 21.08 ? ? 4 ? ? ? ? ? AcMe ? bmse010014 2 3 ? ? 1 1 ? 1 C1 C 13 22.48 ? ? 1 ? ? ? ? ? B ? bmse010014 2 4 ? ? 1 1 ? 1 C8 C 13 72.03 ? ? 1 ? ? ? ? ? A ? bmse010014 2 5 ? ? 1 1 ? 1 C6 C 13 122.53 ? ? 1 ? ? ? ? ? 3 ? bmse010014 2 6 ? ? 1 1 ? 1 C7 C 13 122.53 ? ? 1 ? ? ? ? ? 5 ? bmse010014 2 7 ? ? 1 1 ? 1 C4 C 13 127.84 ? ? 1 ? ? ? ? ? 2 ? bmse010014 2 8 ? ? 1 1 ? 1 C5 C 13 127.84 ? ? 1 ? ? ? ? ? 6 ? bmse010014 2 9 ? ? 1 1 ? 1 C11 C 13 140.39 ? ? 1 ? ? ? ? ? 1 ? bmse010014 2 10 ? ? 1 1 ? 1 C12 C 13 151.29 ? ? 1 ? ? ? ? ? 4 ? bmse010014 2 11 ? ? 1 1 ? 1 C10 C 13 169.58 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010014 2 12 ? ? 1 1 ? 1 C9 C 13 170.16 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010014 2 13 ? ? 1 1 ? 1 H20 H 1 2.01 ? ? 4 ? ? ? ? ? AcMe ? bmse010014 2 14 ? ? 1 1 ? 1 H21 H 1 2.01 ? ? 4 ? ? ? ? ? AcMe ? bmse010014 2 15 ? ? 1 1 ? 1 H22 H 1 2.01 ? ? 4 ? ? ? ? ? AcMe ? bmse010014 2 16 ? ? 1 1 ? 1 H23 H 1 2.24 ? ? 4 ? ? ? ? ? AcMe ? bmse010014 2 17 ? ? 1 1 ? 1 H24 H 1 2.24 ? ? 4 ? ? ? ? ? AcMe ? bmse010014 2 18 ? ? 1 1 ? 1 H25 H 1 2.24 ? ? 4 ? ? ? ? ? AcMe ? bmse010014 2 19 ? ? 1 1 ? 1 H17 H 1 1.48 ? ? 1 ? ? ? ? ? B ? bmse010014 2 20 ? ? 1 1 ? 1 H18 H 1 1.48 ? ? 1 ? ? ? ? ? B ? bmse010014 2 21 ? ? 1 1 ? 1 H19 H 1 1.48 ? ? 1 ? ? ? ? ? B ? bmse010014 2 22 ? ? 1 1 ? 1 H30 H 1 5.84 ? ? 1 ? ? ? ? ? A ? bmse010014 2 23 ? ? 1 1 ? 1 H28 H 1 7.09 ? ? 1 ? ? ? ? ? 3 ? bmse010014 2 24 ? ? 1 1 ? 1 H29 H 1 7.09 ? ? 1 ? ? ? ? ? 5 ? bmse010014 2 25 ? ? 1 1 ? 1 H26 H 1 7.40 ? ? 1 ? ? ? ? ? 2 ? bmse010014 2 26 ? ? 1 1 ? 1 H27 H 1 7.40 ? ? 1 ? ? ? ? ? 6 ? bmse010014 2 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse010014 2 1 2 bmse010014 2 2 13 bmse010014 2 2 14 bmse010014 2 2 15 bmse010014 2 2 16 bmse010014 2 2 17 bmse010014 2 2 18 bmse010014 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID bmse010014 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 3 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_3 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 4 "1D 13C" 3 $sample_3 bmse010014 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse010014 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 ? ? 1 1 ? 1 C2 C 13 20.74 ? ? 4 ? ? ? ? ? AcMe ? bmse010014 3 2 ? ? 1 1 ? 1 C3 C 13 20.89 ? ? 4 ? ? ? ? ? AcMe ? bmse010014 3 3 ? ? 1 1 ? 1 C1 C 13 21.95 ? ? 1 ? ? ? ? ? B ? bmse010014 3 4 ? ? 1 1 ? 1 C8 C 13 71.01 ? ? 1 ? ? ? ? ? A ? bmse010014 3 5 ? ? 1 1 ? 1 C6 C 13 121.70 ? ? 1 ? ? ? ? ? 3 ? bmse010014 3 6 ? ? 1 1 ? 1 C7 C 13 121.70 ? ? 1 ? ? ? ? ? 5 ? bmse010014 3 7 ? ? 1 1 ? 1 C4 C 13 126.99 ? ? 1 ? ? ? ? ? 2 ? bmse010014 3 8 ? ? 1 1 ? 1 C5 C 13 126.99 ? ? 1 ? ? ? ? ? 6 ? bmse010014 3 9 ? ? 1 1 ? 1 C11 C 13 139.13 ? ? 1 ? ? ? ? ? 1 ? bmse010014 3 10 ? ? 1 1 ? 1 C12 C 13 149.79 ? ? 1 ? ? ? ? ? 4 ? bmse010014 3 11 ? ? 1 1 ? 1 C10 C 13 169.11 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010014 3 12 ? ? 1 1 ? 1 C9 C 13 169.54 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010014 3 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse010014 3 1 2 bmse010014 3 stop_ save_