data_bmse001192 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001192 _Entry.Title ; 5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-06-24 _Entry.Accession_date 2016-06-24 _Entry.Last_release_date 2016-06-24 _Entry.Original_release_date 2016-06-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.92 _Entry.Original_NMR_STAR_version 3.1.1.92 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001192 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 Maria Nesterova M. . . bmse001192 2 Lawrence Clos L. J. II bmse001192 3 Christopher Stancic C. . . bmse001192 4 Mark Anderson M. E. . bmse001192 5 John Markley J. L. . bmse001192 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Resonance Facility at Madison' NMRFAM bmse001192 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001192 spectral_peak_list 5 bmse001192 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 12 bmse001192 '1H chemical shifts' 6 bmse001192 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-06-24 . original BMRB . bmse001192 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001192 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001192 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001192 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume 35 _Citation.Journal_issue 'Database issue' _Citation.Journal_ISSN 0305-1048 _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Wheeler D. L. bmse001192 1 2 Tanya Barrett T. . bmse001192 1 3 Dennis Benson D. A. bmse001192 1 4 Stephen Bryant S. H. bmse001192 1 5 Kathi Canese K. . bmse001192 1 6 Vyacheslav Chetvenin V. . bmse001192 1 7 Deanna Church D. M. bmse001192 1 8 Michael DiCuccio M. . bmse001192 1 9 Ron Edgar R. . bmse001192 1 10 Scott Federhen S. . bmse001192 1 11 Lewis Geer L. Y. bmse001192 1 13 Yuri Kapustin Y. . bmse001192 1 14 Oleg Khovayko O. . bmse001192 1 15 David Landsman D. . bmse001192 1 16 David Lipman D. J. bmse001192 1 17 Thomas Madden T. L. bmse001192 1 18 Donna Maglott D. R. bmse001192 1 19 James Ostell J. . bmse001192 1 20 Vadim Miller V. . bmse001192 1 21 Kim Pruitt K. D. bmse001192 1 22 Gregory Schuler G. D. bmse001192 1 23 Edwin Sequeira E. . bmse001192 1 24 Steven Sherry S. T. bmse001192 1 25 Karl Sirotkin K. . bmse001192 1 26 Alexandre Souvorov A. . bmse001192 1 27 Grigory Starchenko G. . bmse001192 1 28 Roman Tatusov R. L. bmse001192 1 29 Tatiana Tatusova T. A. bmse001192 1 30 Lukas Wagner L. . bmse001192 1 31 Eugene Yaschenko E. . bmse001192 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001192 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume 9 _Citation.Journal_issue 3 _Citation.Journal_ISSN 1573-3882 _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 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 Lawrence Clos L. J. II bmse001192 2 2 M Jofre M. F. . bmse001192 2 3 James Ellinger J. J. . bmse001192 2 4 William Westler W. M. . bmse001192 2 5 John Markley J. L. . bmse001192 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001192 _Assembly.ID 1 _Assembly.Name 5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' 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.Entry_ID _Entity_assembly.Assembly_ID 1 5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL 1 $entity_1 yes native no no bmse001192 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 BMET001192 Cl15 Cl bmse001192 1 2 1 1 1 1 BMET001192 Cl14 Cl bmse001192 1 3 1 1 1 1 BMET001192 Cl13 Cl bmse001192 1 4 1 1 1 1 BMET001192 O17 O bmse001192 1 5 1 1 1 1 BMET001192 O16 O bmse001192 1 6 1 1 1 1 BMET001192 C12 C bmse001192 1 7 1 1 1 1 BMET001192 C11 C bmse001192 1 8 1 1 1 1 BMET001192 C10 C bmse001192 1 9 1 1 1 1 BMET001192 C4 C bmse001192 1 10 1 1 1 1 BMET001192 C9 C bmse001192 1 11 1 1 1 1 BMET001192 C3 C bmse001192 1 12 1 1 1 1 BMET001192 C6 C bmse001192 1 13 1 1 1 1 BMET001192 C2 C bmse001192 1 14 1 1 1 1 BMET001192 C5 C bmse001192 1 15 1 1 1 1 BMET001192 C1 C bmse001192 1 16 1 1 1 1 BMET001192 C8 C bmse001192 1 17 1 1 1 1 BMET001192 C7 C bmse001192 1 18 1 1 1 1 BMET001192 H24 H bmse001192 1 19 1 1 1 1 BMET001192 H21 H bmse001192 1 20 1 1 1 1 BMET001192 H20 H bmse001192 1 21 1 1 1 1 BMET001192 H23 H bmse001192 1 22 1 1 1 1 BMET001192 H19 H bmse001192 1 23 1 1 1 1 BMET001192 H22 H bmse001192 1 24 1 1 1 1 BMET001192 H18 H bmse001192 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001192 _Entity.ID 1 _Entity.Name 5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL _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.Nonpolymer_comp_ID BMET001192 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 289.54178 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BMET001192 $chem_comp_1 bmse001192 1 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 BMET001192 Cl15 bmse001192 1 2 1 BMET001192 Cl14 bmse001192 1 3 1 BMET001192 Cl13 bmse001192 1 4 1 BMET001192 O17 bmse001192 1 5 1 BMET001192 O16 bmse001192 1 6 1 BMET001192 C12 bmse001192 1 7 1 BMET001192 C11 bmse001192 1 8 1 BMET001192 C10 bmse001192 1 9 1 BMET001192 C4 bmse001192 1 10 1 BMET001192 C9 bmse001192 1 11 1 BMET001192 C3 bmse001192 1 12 1 BMET001192 C6 bmse001192 1 13 1 BMET001192 C2 bmse001192 1 14 1 BMET001192 C5 bmse001192 1 15 1 BMET001192 C1 bmse001192 1 16 1 BMET001192 C8 bmse001192 1 17 1 BMET001192 C7 bmse001192 1 18 1 BMET001192 H24 bmse001192 1 19 1 BMET001192 H21 bmse001192 1 20 1 BMET001192 H20 bmse001192 1 21 1 BMET001192 H23 bmse001192 1 22 1 BMET001192 H19 bmse001192 1 23 1 BMET001192 H22 bmse001192 1 24 1 BMET001192 H18 bmse001192 1 stop_ save_ #################### # Natural source # #################### 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 bmse001192 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _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.Superkingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na 'multiple natural sources' yes na na na na na bmse001192 1 stop_ save_ ######################### # Experimental source # ######################### 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 bmse001192 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 'chemical synthesis' bmse001192 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001192 _Chem_comp.ID BMET001192 _Chem_comp.Provenance BMRB _Chem_comp.Name 5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001192 _Chem_comp.Initial_date 2016-06-24 _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 17 _Chem_comp.InChI_code InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C12H7Cl3O2 _Chem_comp.Formula_weight 289.54178 _Chem_comp.Formula_mono_iso_wt_nat 287.951162504 _Chem_comp.Formula_mono_iso_wt_13C 299.99142056 _Chem_comp.Formula_mono_iso_wt_15N 287.951162504 _Chem_comp.Formula_mono_iso_wt_13C_15N 299.99142056 _Chem_comp.Image_file_name bmse001192.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001192.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Triclosan name bmse001192 BMET001192 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001192 BMET001192 C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001192 BMET001192 Clc1c(Oc2c(O)cc(Cl)cc2)ccc(Cl)c1 SMILES RDKit 2016.03.1 bmse001192 BMET001192 Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl SMILES OpenBabel 2.3.2 bmse001192 BMET001192 Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl SMILES_CANONICAL OpenBabel 2.3.2 bmse001192 BMET001192 InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H INCHI OpenBabel 2.3.2 bmse001192 BMET001192 InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H INCHI PUBCHEM_IUPAC na bmse001192 BMET001192 InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H INCHI RDKit 2016.03.1 bmse001192 BMET001192 Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl SMILES_CANONICAL RDKit 2016.03.1 bmse001192 BMET001192 Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl SMILES_ISOMERIC RDKit 2016.03.1 bmse001192 BMET001192 XEFQLINVKFYRCS-UHFFFAOYSA-N INCHI_KEY OpenBabel 2.3.2 bmse001192 BMET001192 XEFQLINVKFYRCS-UHFFFAOYSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001192 BMET001192 XEFQLINVKFYRCS-UHFFFAOYSA-N INCHI_KEY RDKit 2016.03.1 bmse001192 BMET001192 InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H INCHI ALATIS 1.0 bmse001192 BMET001192 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2-[2,4-bis(chloranyl)phenoxy]-5-chloranyl-phenol PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001192 BMET001192 5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001192 BMET001192 5-chloro-2-(2,4-dichlorophenoxy)phenol PUBCHEM_IUPAC_CAS_NAME na na bmse001192 BMET001192 5-chloro-2-(2,4-dichlorophenoxy)phenol PUBCHEM_IUPAC_NAME na na bmse001192 BMET001192 5-chloro-2-(2,4-dichlorophenoxy)phenol PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001192 BMET001192 5-chloro-2-(2,4-dichlorophenoxy)phenol PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001192 BMET001192 TRICLOSAN 'SYSTEMATIC NAME' na na bmse001192 BMET001192 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID Cl15 Cl N 0 no 6.001 0.0 1 bmse001192 BMET001192 Cl14 Cl N 0 no 4.269 -3.0 2 bmse001192 BMET001192 Cl13 Cl N 0 no 7.7331 3.0 3 bmse001192 BMET001192 O17 O N 0 no 4.269 1.0 4 bmse001192 BMET001192 O16 O N 0 no 2.5369 0.0 5 bmse001192 BMET001192 C12 C N 0 yes 4.269 0.0 6 bmse001192 BMET001192 C11 C N 0 yes 5.135 1.5 7 bmse001192 BMET001192 C10 C N 0 yes 3.403 -0.5 8 bmse001192 BMET001192 C4 C N 0 yes 5.135 -0.5 9 bmse001192 BMET001192 C9 C N 0 yes 6.001 1.0 10 bmse001192 BMET001192 C3 C N 0 yes 5.135 2.5 11 bmse001192 BMET001192 C6 C N 0 yes 3.403 -1.5 12 bmse001192 BMET001192 C2 C N 0 yes 5.135 -1.5 13 bmse001192 BMET001192 C5 C N 0 yes 6.8671 1.5 14 bmse001192 BMET001192 C1 C N 0 yes 6.001 3.0 15 bmse001192 BMET001192 C8 C N 0 yes 4.269 -2.0 16 bmse001192 BMET001192 C7 C N 0 yes 6.8671 2.5 17 bmse001192 BMET001192 H24 H N 0 no 5.672 -0.19 18 bmse001192 BMET001192 H21 H N 0 no 4.5981 2.81 19 bmse001192 BMET001192 H20 H N 0 no 2.866 -1.81 20 bmse001192 BMET001192 H23 H N 0 no 5.672 -1.81 21 bmse001192 BMET001192 H19 H N 0 no 7.404 1.19 22 bmse001192 BMET001192 H22 H N 0 no 6.001 3.62 23 bmse001192 BMET001192 H18 H N 0 no 2.0 -0.31 24 bmse001192 BMET001192 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING Cl15 C9 no N 1 bmse001192 BMET001192 2 covalent SING Cl14 C8 no N 2 bmse001192 BMET001192 3 covalent SING Cl13 C7 no N 3 bmse001192 BMET001192 4 covalent SING O17 C12 no N 4 bmse001192 BMET001192 5 covalent SING O17 C11 no N 5 bmse001192 BMET001192 6 covalent SING O16 C10 no N 6 bmse001192 BMET001192 7 covalent SING O16 H18 no N 7 bmse001192 BMET001192 8 covalent AROM C12 C10 yes N 8 bmse001192 BMET001192 9 covalent AROM C12 C4 yes N 9 bmse001192 BMET001192 10 covalent AROM C11 C9 yes N 10 bmse001192 BMET001192 11 covalent AROM C11 C3 yes N 11 bmse001192 BMET001192 12 covalent AROM C10 C6 yes N 12 bmse001192 BMET001192 13 covalent AROM C4 C2 yes N 13 bmse001192 BMET001192 14 covalent SING C4 H24 no N 14 bmse001192 BMET001192 15 covalent AROM C9 C5 yes N 15 bmse001192 BMET001192 16 covalent AROM C3 C1 yes N 16 bmse001192 BMET001192 17 covalent SING C3 H21 no N 17 bmse001192 BMET001192 18 covalent AROM C6 C8 yes N 18 bmse001192 BMET001192 19 covalent SING C6 H20 no N 19 bmse001192 BMET001192 20 covalent AROM C2 C8 yes N 20 bmse001192 BMET001192 21 covalent SING C2 H23 no N 21 bmse001192 BMET001192 22 covalent AROM C5 C7 yes N 22 bmse001192 BMET001192 23 covalent SING C5 H19 no N 23 bmse001192 BMET001192 24 covalent AROM C1 C7 yes N 24 bmse001192 BMET001192 25 covalent SING C1 H22 no N 25 bmse001192 BMET001192 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_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_08626 . . bmse001192 BMET001192 yes PDB TCL comp_id 'Ligand/non-standard residue in PDB Ligand Expo' bmse001192 BMET001192 yes PubChem 5564 cid . bmse001192 BMET001192 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_pubchem bmse001192 BMET001192 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001192 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich Triclosan 'PHR1338 Sigma-Aldrich' bmse001192 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001192 1 3 TMS . . . . . reference 0.05 % . . . bmse001192 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse001192 _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 pressure 1 . atm bmse001192 1 temperature 298 0.1 K bmse001192 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001192 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html bmse001192 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001192 1 'data analysis' bmse001192 1 'peak picking' bmse001192 1 processing bmse001192 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001192 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140226 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001192 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001192 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001192 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_kerry _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode kerry _NMR_spectrometer.Entry_ID bmse001192 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001192 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001192 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001192 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001192 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001192 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001192 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001192 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001192 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001192 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001192 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001192 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1D_1H text/directory nmr/set01 'NMR experiment directory' bmse001192 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001192 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001192 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001192 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001192 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001192 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001192 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001192 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001192 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001192 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001192 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001192 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001192 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001192 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001192 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001192 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001192 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001192 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001192 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001192 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001192 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001192 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001192 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001192 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set01 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set01 _Chem_shift_reference.Entry_ID bmse001192 _Chem_shift_reference.ID 1 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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbons' ppm 0.0 internal direct 1.0 bmse001192 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001192 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001192 _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_ref_set01 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' 1 $sample_1 bmse001192 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001192 1 3 '1D 13C' 1 $sample_1 bmse001192 1 4 '1D DEPT90' 1 $sample_1 bmse001192 1 5 '1D DEPT135' 1 $sample_1 bmse001192 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001192 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001192 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001192 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001192 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_topspin bmse001192 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.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.Ambiguity_code _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 6 1 1 1 BMET001192 C12 C 13 142.1006 1 bmse001192 1 2 7 1 1 1 BMET001192 C11 C 13 150.371 1 bmse001192 1 3 8 1 1 1 BMET001192 C10 C 13 147.3132 1 bmse001192 1 4 9 1 1 1 BMET001192 C4 C 13 118.0621 1 bmse001192 1 5 10 1 1 1 BMET001192 C9 C 13 126.2266 1 bmse001192 1 6 11 1 1 1 BMET001192 C3 C 13 120.7708 1 bmse001192 1 7 12 1 1 1 BMET001192 C6 C 13 116.9087 1 bmse001192 1 8 13 1 1 1 BMET001192 C2 C 13 120.6191 1 bmse001192 1 9 14 1 1 1 BMET001192 C5 C 13 130.7103 1 bmse001192 1 10 15 1 1 1 BMET001192 C1 C 13 128.2601 1 bmse001192 1 11 16 1 1 1 BMET001192 C8 C 13 129.838 1 bmse001192 1 12 17 1 1 1 BMET001192 C7 C 13 130.0887 1 bmse001192 1 13 18 1 1 1 BMET001192 H24 H 1 6.6667 1 bmse001192 1 14 19 1 1 1 BMET001192 H21 H 1 6.9473 1 bmse001192 1 15 20 1 1 1 BMET001192 H20 H 1 7.0718 1 bmse001192 1 16 21 1 1 1 BMET001192 H23 H 1 6.8102 1 bmse001192 1 17 22 1 1 1 BMET001192 H19 H 1 7.4853 1 bmse001192 1 18 23 1 1 1 BMET001192 H22 H 1 7.2237 1 bmse001192 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001192 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.03 ppm bmse001192 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001192 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001192 1 2 bmse001192 1 3 bmse001192 1 4 bmse001192 1 5 bmse001192 1 6 bmse001192 1 7 bmse001192 1 8 bmse001192 1 9 bmse001192 1 10 bmse001192 1 11 bmse001192 1 12 bmse001192 1 13 bmse001192 1 14 bmse001192 1 15 bmse001192 1 16 bmse001192 1 17 bmse001192 1 18 bmse001192 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 10.15 'relative height' bmse001192 1 2 10.74 'relative height' bmse001192 1 3 7.98 'relative height' bmse001192 1 4 6.93 'relative height' bmse001192 1 5 6.74 'relative height' bmse001192 1 6 7.77 'relative height' bmse001192 1 7 7.68 'relative height' bmse001192 1 8 10.64 'relative height' bmse001192 1 9 11.17 'relative height' bmse001192 1 10 14.32 'relative height' bmse001192 1 11 12.74 'relative height' bmse001192 1 12 6.46 'relative height' bmse001192 1 13 6.28 'relative height' bmse001192 1 14 8.08 'relative height' bmse001192 1 15 7.97 'relative height' bmse001192 1 16 15.00 'relative height' bmse001192 1 17 12.05 'relative height' bmse001192 1 18 12.99 'relative height' bmse001192 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.4868 bmse001192 1 2 1 7.4818 bmse001192 1 3 1 7.2625 bmse001192 1 4 1 7.2341 bmse001192 1 5 1 7.2291 bmse001192 1 6 1 7.2166 bmse001192 1 7 1 7.2116 bmse001192 1 8 1 7.0696 bmse001192 1 9 1 7.0647 bmse001192 1 10 1 6.9516 bmse001192 1 11 1 6.9341 bmse001192 1 12 1 6.8211 bmse001192 1 13 1 6.8162 bmse001192 1 14 1 6.8037 bmse001192 1 15 1 6.7988 bmse001192 1 16 1 6.6681 bmse001192 1 17 1 6.6508 bmse001192 1 18 1 5.7155 bmse001192 1 stop_ save_ save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001192 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 248.61 ppm bmse001192 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001192 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001192 3 2 bmse001192 3 3 bmse001192 3 4 bmse001192 3 5 bmse001192 3 6 bmse001192 3 7 bmse001192 3 8 bmse001192 3 9 bmse001192 3 10 bmse001192 3 11 bmse001192 3 12 bmse001192 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.42 'relative height' bmse001192 3 2 1.64 'relative height' bmse001192 3 3 1.71 'relative height' bmse001192 3 4 2.22 'relative height' bmse001192 3 5 1.61 'relative height' bmse001192 3 6 1.17 'relative height' bmse001192 3 7 3.38 'relative height' bmse001192 3 8 1.23 'relative height' bmse001192 3 9 4.32 'relative height' bmse001192 3 10 4.59 'relative height' bmse001192 3 11 3.31 'relative height' bmse001192 3 12 4.75 'relative height' bmse001192 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 150.3710 bmse001192 3 2 1 147.3132 bmse001192 3 3 1 142.1006 bmse001192 3 4 1 130.7103 bmse001192 3 5 1 130.0887 bmse001192 3 6 1 129.8380 bmse001192 3 7 1 128.2601 bmse001192 3 8 1 126.2266 bmse001192 3 9 1 120.7708 bmse001192 3 10 1 120.6191 bmse001192 3 11 1 118.0621 bmse001192 3 12 1 116.9087 bmse001192 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 7 150.3710 1 2 1 1 1 BMET001192 C11 bmse001192 3 10 1 13 120.6191 1 8 1 1 1 BMET001192 C2 bmse001192 3 11 1 9 118.0621 1 4 1 1 1 BMET001192 C4 bmse001192 3 12 1 12 116.9087 1 7 1 1 1 BMET001192 C6 bmse001192 3 2 1 8 147.3132 1 3 1 1 1 BMET001192 C10 bmse001192 3 3 1 6 142.1006 1 1 1 1 1 BMET001192 C12 bmse001192 3 4 1 14 130.7103 1 9 1 1 1 BMET001192 C5 bmse001192 3 5 1 17 130.0887 1 12 1 1 1 BMET001192 C7 bmse001192 3 6 1 16 129.8380 1 11 1 1 1 BMET001192 C8 bmse001192 3 7 1 15 128.2601 1 10 1 1 1 BMET001192 C1 bmse001192 3 8 1 10 126.2266 1 5 1 1 1 BMET001192 C9 bmse001192 3 9 1 11 120.7708 1 6 1 1 1 BMET001192 C3 bmse001192 3 stop_ save_ save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001192 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001192 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001192 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001192 4 2 bmse001192 4 3 bmse001192 4 4 bmse001192 4 5 bmse001192 4 6 bmse001192 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 12.55 'relative height' bmse001192 4 2 13.52 'relative height' bmse001192 4 3 15.00 'relative height' bmse001192 4 4 12.15 'relative height' bmse001192 4 5 11.45 'relative height' bmse001192 4 6 10.08 'relative height' bmse001192 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 130.7114 bmse001192 4 2 1 128.2615 bmse001192 4 3 1 120.7747 bmse001192 4 4 1 120.6229 bmse001192 4 5 1 118.0645 bmse001192 4 6 1 116.9083 bmse001192 4 stop_ save_ save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001192 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001192 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001192 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001192 5 2 bmse001192 5 3 bmse001192 5 4 bmse001192 5 5 bmse001192 5 6 bmse001192 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 12.33 'relative height' bmse001192 5 2 13.22 'relative height' bmse001192 5 3 15.00 'relative height' bmse001192 5 4 11.91 'relative height' bmse001192 5 5 12.12 'relative height' bmse001192 5 6 10.55 'relative height' bmse001192 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 130.7121 bmse001192 5 2 1 128.2622 bmse001192 5 3 1 120.7754 bmse001192 5 4 1 120.6236 bmse001192 5 5 1 118.0652 bmse001192 5 6 1 116.9089 bmse001192 5 stop_ save_ save_spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001192 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.64 ppm bmse001192 6 2 H 1 'Full H' 12.99 ppm bmse001192 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001192 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001192 6 2 bmse001192 6 3 bmse001192 6 4 bmse001192 6 5 bmse001192 6 6 bmse001192 6 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 82588.16 'absolute height' bmse001192 6 2 85220.70 'absolute height' bmse001192 6 3 61525.52 'absolute height' bmse001192 6 4 45806.52 'absolute height' bmse001192 6 5 73347.15 'absolute height' bmse001192 6 6 104184.47 'absolute height' bmse001192 6 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 130.6027 bmse001192 6 1 2 7.4853 bmse001192 6 2 1 128.2869 bmse001192 6 2 2 7.2237 bmse001192 6 3 1 120.8288 bmse001192 6 3 2 6.9473 bmse001192 6 4 1 120.6244 bmse001192 6 4 2 6.8102 bmse001192 6 5 1 118.0022 bmse001192 6 5 2 6.6667 bmse001192 6 6 1 116.8783 bmse001192 6 6 2 7.0718 bmse001192 6 stop_ save_