data_bmse000517 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000517 _Entry.Title ; 4,4-dichlorobenzophenone ; _Entry.Version_type update _Entry.Submission_date 2008-09-24 _Entry.Accession_date 2008-09-24 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-09-24 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000517 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre . bmse000517 2 Mark Anderson E. bmse000517 3 John Markley L. bmse000517 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000517 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000517 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 13 bmse000517 '1H chemical shifts' 8 bmse000517 '1H chemical shifts' 8 bmse000517 '1H chemical shifts' 8 bmse000517 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 25 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000517 24 . . 2017-10-12 2017-10-12 update BMRB ; Remediated Experiment_file loop if present and standardized mol and png file tags. ; bmse000517 23 . . 2012-10-17 2008-09-24 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000517 22 . . 2012-09-13 2008-09-24 update BMRB 'Added PubChem SID 85165298 to database loop' bmse000517 21 . . 2011-12-14 2008-09-24 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000517 20 . . 2011-09-21 2008-09-24 update BMRB 'Added base dir to data file path' bmse000517 19 . . 2011-09-21 2008-09-24 update BMRB 'Standardized Experiment_file data paths' bmse000517 18 . . 2011-09-09 2008-09-24 update BMRB 'Brought up to date with latest Dictionary' bmse000517 17 . . 2011-04-11 2008-09-24 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000517 16 . . 2011-04-04 2008-09-24 update BMRB 'Added Provenance tag to chem_comp' bmse000517 15 . . 2011-03-04 2008-09-24 update BMRB 'Fixed peak list ID issue' bmse000517 14 . . 2010-11-11 2008-09-24 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000517 13 . . 2010-11-11 2008-09-24 update BMRB 'Reset sweep widths to those found in parameter files' bmse000517 12 . . 2010-02-05 2008-09-24 update Author 'updated peak lists with new referencing' bmse000517 11 . . 2009-07-20 2008-09-24 update BMRB 'Updated the InChI string to match PubChem' bmse000517 10 . . 2009-06-18 2008-09-24 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000517 9 . . 2009-06-18 2008-09-24 update Author 'removed previous assignments,' bmse000517 8 . . 2009-06-05 2008-09-24 update Author 'Updated data with new 13C reference' bmse000517 7 . . 2009-01-06 2008-09-24 update Author ; redo: , Assignments, 13C transition lists, 1H transition lists by Francisca Jofre ; bmse000517 6 . . 2008-12-23 2008-09-24 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000517 5 . . 2008-11-03 2008-09-24 update BMRB 'Altered tag names due to dictionary update' bmse000517 4 . . 2008-10-28 2008-09-24 update BMRB 'added image and structure file paths' bmse000517 3 . . 2008-10-21 2008-09-24 update BMRB 'Added assembly and entity information' bmse000517 2 . . 2008-10-21 2008-09-24 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000517 1 . . 2008-09-24 2008-09-24 original BMRB 'Original spectra from MMC' bmse000517 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000517 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title ; Database resources of the National Center for Biotechnology Information. ; _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 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 D. Wheeler D. L. bmse000517 1 2 T. Barrett T. . bmse000517 1 3 D. Benson D. A. bmse000517 1 4 S. Bryant S. H. bmse000517 1 5 K. Canese K. . bmse000517 1 6 V. Chetvenin V. . bmse000517 1 7 D. Church D. M. bmse000517 1 8 M. DiCuccio M. . bmse000517 1 9 R. Edgar R. . bmse000517 1 10 S. Federhen S. . bmse000517 1 11 L. Geer L. Y. bmse000517 1 12 W. Helmberg W. . bmse000517 1 13 Y. Kapustin Y. . bmse000517 1 14 D. Kenton D. L. bmse000517 1 15 O. Khovayko O. . bmse000517 1 16 D. Lipman D. J. bmse000517 1 17 T. Madden T. L. bmse000517 1 18 D. Maglott D. R. bmse000517 1 19 J. Ostell J. . bmse000517 1 20 K. Pruitt K. D. bmse000517 1 21 G. Schuler G. D. bmse000517 1 22 L. Schriml L. M. bmse000517 1 23 E. Sequeira E. . bmse000517 1 24 S. Sherry S. T. bmse000517 1 25 K. Sirotkin K. . bmse000517 1 26 A. Souvorov A. . bmse000517 1 27 G. Starchenko G. . bmse000517 1 28 T. Suzek T. O. bmse000517 1 29 R. Tatusov R. . bmse000517 1 30 T. Tatusova T. A. bmse000517 1 31 L. Bagner L. . bmse000517 1 32 E. Yaschenko E. . bmse000517 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000517 _Assembly.ID 1 _Assembly.Name 4,4-dichlorobenzophenone _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _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.Entry_ID _Entity_assembly.Assembly_ID 1 4,4-dichlorobenzophenone 1 $entity_1 yes native no no bmse000517 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse000517 _Entity.ID 1 _Entity.Name 4,4-dichlorobenzophenone _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 bmse000517 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 bmse000517 _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.Kingdom _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 n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000517 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 bmse000517 _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' bmse000517 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 bmse000517 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 4,4-dichlorobenzophenone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000517 _Chem_comp.InChI_code InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C13 H8 O Cl2' _Chem_comp.Formula_weight 251.10802 _Chem_comp.Formula_mono_iso_wt_nat 249.9952202989 _Chem_comp.Formula_mono_iso_wt_13C 263.0388331903 _Chem_comp.Formula_mono_iso_wt_15N 249.9952202989 _Chem_comp.Formula_mono_iso_wt_13C_15N 263.0388331903 _Chem_comp.Image_file_name bmse000517.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000517.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 4,4'-Dichlorobenzophenone synonym bmse000517 1 "4,4'-Dichlorobenzophenone (DBP)" synonym bmse000517 1 "Benzophenone, 4,4'-dichloro-" synonym bmse000517 1 'Bis(4-chlorophenyl) ketone' synonym bmse000517 1 Bis(4-chlorophenyl)ketone synonym bmse000517 1 Bis(p-chlorophenyl)ketone synonym bmse000517 1 DBP synonym bmse000517 1 DCB synonym bmse000517 1 DCBP synonym bmse000517 1 Di(4-chlorophenyl)ketone synonym bmse000517 1 Di(p-Chlorophenyl)ketone synonym bmse000517 1 Di(p-chlorophenyl)ketone synonym bmse000517 1 'Methanone, bis(4-chlorophenyl)-' synonym bmse000517 1 P,P'-DICHLOROBENZOPHENONE synonym bmse000517 1 bis(4-chlorophenyl)methanone synonym bmse000517 1 p,p'-Dichlorobenzophenone synonym bmse000517 1 p-Dichlorobenzophenone synonym bmse000517 1 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 InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H INCHI ALATIS 3.003 bmse000517 1 InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H INCHI na na bmse000517 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 bis(4-chlorophenyl)methanone PUBCHEM_IUPAC_CAS_NAME bmse000517 1 bis(4-chlorophenyl)methanone PUBCHEM_IUPAC_NAME bmse000517 1 bis(4-chlorophenyl)methanone PUBCHEM_IUPAC_OPENEYE_NAME bmse000517 1 bis(4-chlorophenyl)methanone PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000517 1 bis(4-chlorophenyl)methanone PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000517 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl bmse000517 1 isomeric C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl bmse000517 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _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 Cl14 Cl 6.3301 3.0000 1 bmse000517 1 Cl15 Cl 2.8660 -3.0000 2 bmse000517 1 O16 O 2.0000 1.5000 3 bmse000517 1 C9 C 3.7321 1.5000 4 bmse000517 1 C10 C 2.8660 -0.0000 5 bmse000517 1 C13 C 2.8660 1.0000 6 bmse000517 1 C1 C 3.7321 2.5000 7 bmse000517 1 C3 C 3.7321 -0.5000 8 bmse000517 1 C2 C 4.5981 1.0000 9 bmse000517 1 C4 C 2.0000 -0.5000 10 bmse000517 1 C5 C 4.5981 3.0000 11 bmse000517 1 C7 C 3.7321 -1.5000 12 bmse000517 1 C6 C 5.4641 1.5000 13 bmse000517 1 C8 C 2.0000 -1.5000 14 bmse000517 1 C11 C 5.4641 2.5000 15 bmse000517 1 C12 C 2.8660 -2.0000 16 bmse000517 1 H17 H 3.1951 2.8100 17 bmse000517 1 H19 H 4.2690 -0.1900 18 bmse000517 1 H18 H 4.5981 0.3800 19 bmse000517 1 H20 H 1.4631 -0.1900 20 bmse000517 1 H21 H 4.5981 3.6200 21 bmse000517 1 H23 H 4.2690 -1.8100 22 bmse000517 1 H22 H 6.0010 1.1900 23 bmse000517 1 H24 H 1.4631 -1.8100 24 bmse000517 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C7 BMRB bmse000517 1 C1 C1 ALATIS bmse000517 1 C10 C5 BMRB bmse000517 1 C10 C10 ALATIS bmse000517 1 C11 C15 BMRB bmse000517 1 C11 C11 ALATIS bmse000517 1 C12 C16 BMRB bmse000517 1 C12 C12 ALATIS bmse000517 1 C13 C6 BMRB bmse000517 1 C13 C13 ALATIS bmse000517 1 C2 C9 BMRB bmse000517 1 C2 C2 ALATIS bmse000517 1 C3 C8 BMRB bmse000517 1 C3 C3 ALATIS bmse000517 1 C4 C10 BMRB bmse000517 1 C4 C4 ALATIS bmse000517 1 C5 C11 BMRB bmse000517 1 C5 C5 ALATIS bmse000517 1 C6 C13 BMRB bmse000517 1 C6 C6 ALATIS bmse000517 1 C7 C12 BMRB bmse000517 1 C7 C7 ALATIS bmse000517 1 C8 C14 BMRB bmse000517 1 C8 C8 ALATIS bmse000517 1 C9 C4 BMRB bmse000517 1 C9 C9 ALATIS bmse000517 1 Cl14 Cl1 BMRB bmse000517 1 Cl14 Cl14 ALATIS bmse000517 1 Cl15 Cl2 BMRB bmse000517 1 Cl15 Cl15 ALATIS bmse000517 1 H17 H17 BMRB bmse000517 1 H17 H17 ALATIS bmse000517 1 H18 H19 BMRB bmse000517 1 H18 H18 ALATIS bmse000517 1 H19 H18 BMRB bmse000517 1 H19 H19 ALATIS bmse000517 1 H20 H20 BMRB bmse000517 1 H20 H20 ALATIS bmse000517 1 H21 H21 BMRB bmse000517 1 H21 H21 ALATIS bmse000517 1 H22 H23 BMRB bmse000517 1 H22 H22 ALATIS bmse000517 1 H23 H22 BMRB bmse000517 1 H23 H23 ALATIS bmse000517 1 H24 H24 BMRB bmse000517 1 H24 H24 ALATIS bmse000517 1 O16 O3 BMRB bmse000517 1 O16 O16 ALATIS bmse000517 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING Cl14 C11 bmse000517 1 2 covalent SING Cl15 C12 bmse000517 1 3 covalent DOUB O16 C13 bmse000517 1 4 covalent SING C9 C13 bmse000517 1 5 covalent DOUB C9 C1 bmse000517 1 6 covalent SING C9 C2 bmse000517 1 7 covalent SING C10 C13 bmse000517 1 8 covalent DOUB C10 C3 bmse000517 1 9 covalent SING C10 C4 bmse000517 1 10 covalent SING C1 C5 bmse000517 1 11 covalent SING C1 H17 bmse000517 1 12 covalent SING C3 C7 bmse000517 1 13 covalent SING C3 H19 bmse000517 1 14 covalent DOUB C2 C6 bmse000517 1 15 covalent SING C2 H18 bmse000517 1 16 covalent DOUB C4 C8 bmse000517 1 17 covalent SING C4 H20 bmse000517 1 18 covalent DOUB C5 C11 bmse000517 1 19 covalent SING C5 H21 bmse000517 1 20 covalent DOUB C7 C12 bmse000517 1 21 covalent SING C7 H23 bmse000517 1 22 covalent SING C6 C11 bmse000517 1 23 covalent SING C6 H22 bmse000517 1 24 covalent SING C8 C12 bmse000517 1 25 covalent SING C8 H24 bmse000517 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_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no 'Beilstein Handbook Reference' 4-07-00-01376 . 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no 'CAS Registry' 90-98-2 'registry number' 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no ChemDB 6653002 . 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no ChemIDplus 000090982 . 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no ChemSpider 13882979 . 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no DTP/NCI 8787 . 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no EINECS 202-030-1 . 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no KEGG C06643 'compound ID' 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 yes MDL MFCD00000623 . 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 yes MMCD cq_03818 . 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no NIAID 017951 . 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no NIST 2610310883 . 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no 'NIST Chemistry WebBook' 2610310883 . 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no PubChem 10412559 sid 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no PubChem 10537751 sid 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no PubChem 1094729 sid 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no PubChem 14709640 sid 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no PubChem 150058 sid 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no PubChem 24847144 sid 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no PubChem 37911659 sid 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no PubChem 607391 sid 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no PubChem 6114288 sid 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no PubChem 7034 cid 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no PubChem 74403 sid 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no PubChem 85165298 sid 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no PubChem 8869 sid 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no Sigma-Aldrich 113700_ALDRICH . 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no UM-BBD c0504 . 4,4-dichlorobenzophenone 'matching entry' bmse000517 1 no ZINC ZINC00388094 . 4,4-dichlorobenzophenone 'matching entry' bmse000517 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 bmse000517 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000517 _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.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 4,4-dichlorobenzophenone 'natural abundance' 1 $entity_1 Solute Saturated 1 Sigma 4,4-dichlorobenzophenone n/a bmse000517 1 2 CDCl3 . 1 . Solvent 100 % . . . bmse000517 1 3 TMS . 1 . Reference 0.5 % . . . bmse000517 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 bmse000517 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000517 1 temperature 298 K bmse000517 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000517 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000517 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000517 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000517 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000517 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000517 2 'Data analysis' bmse000517 2 'Peak picking' bmse000517 2 Processing bmse000517 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000517 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000517 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000517 3 'Peak picking' bmse000517 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000517 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000517 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000517 4 'Peak picking' bmse000517 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000517 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 bmse000517 _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 $Bruker_DMX_500 bmse000517 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000517 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000517 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000517 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000517 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000517 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000517 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000517 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 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000517 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000517 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000517 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000517 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000517 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000517 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000517 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000517 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000517 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000517 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000517 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000517 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000517 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000517 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000517 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000517 _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 protons' ppm 0.00 . indirect 1.000000000 bmse000517 1 H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000517 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_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000517 _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 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 bmse000517 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000517 1 3 '1D 13C' 1 $sample_1 bmse000517 1 4 '1D DEPT90' 1 $sample_1 bmse000517 1 5 '1D DEPT135' 1 $sample_1 bmse000517 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000517 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000517 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000517 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_2 bmse000517 1 stop_ loop_ _Atom_chem_shift.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.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C9 C 13 174.444 4 C4 bmse000517 1 2 1 1 1 C10 C 13 170.817 4 C5 bmse000517 1 3 1 1 1 C13 C 13 229.492 1 C6 bmse000517 1 4 1 1 1 C1 C 13 166.588 1 C7 bmse000517 1 5 1 1 1 C3 C 13 166.588 1 C8 bmse000517 1 6 1 1 1 C2 C 13 166.588 1 C9 bmse000517 1 7 1 1 1 C4 C 13 166.588 1 C10 bmse000517 1 8 1 1 1 C5 C 13 164.051 1 C11 bmse000517 1 9 1 1 1 C7 C 13 164.051 1 C12 bmse000517 1 10 1 1 1 C6 C 13 164.051 1 C13 bmse000517 1 11 1 1 1 C8 C 13 164.051 1 C14 bmse000517 1 12 1 1 1 C11 C 13 174.444 4 C15 bmse000517 1 13 1 1 1 C12 C 13 170.817 4 C16 bmse000517 1 14 1 1 1 H17 H 1 7.726 1 H17 bmse000517 1 15 1 1 1 H19 H 1 7.726 1 H18 bmse000517 1 16 1 1 1 H18 H 1 7.726 1 H19 bmse000517 1 17 1 1 1 H20 H 1 7.726 1 H20 bmse000517 1 18 1 1 1 H21 H 1 7.469 1 H21 bmse000517 1 19 1 1 1 H23 H 1 7.469 1 H22 bmse000517 1 20 1 1 1 H22 H 1 7.469 1 H23 bmse000517 1 21 1 1 1 H24 H 1 7.469 1 H24 bmse000517 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 bmse000517 1 1 2 bmse000517 1 1 12 bmse000517 1 1 13 bmse000517 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000517 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000517 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 2 $software_2 bmse000517 1 4 $software_4 bmse000517 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000517 1 2 bmse000517 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000517 1 2 1 integration bmse000517 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.725 d bmse000517 1 2 1 7.468 d bmse000517 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.725 1 1 1 H17 bmse000517 1 1 1 7.725 1 1 1 H18 bmse000517 1 1 1 7.725 1 1 1 H19 bmse000517 1 1 1 7.725 1 1 1 H20 bmse000517 1 2 1 7.468 1 1 1 H21 bmse000517 1 2 1 7.468 1 1 1 H22 bmse000517 1 2 1 7.468 1 1 1 H23 bmse000517 1 2 1 7.468 1 1 1 H24 bmse000517 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000517 1 2 bmse000517 1 3 bmse000517 1 4 bmse000517 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 85.689 Height bmse000517 1 2 102.954 Height bmse000517 1 3 97.934 Height bmse000517 1 4 87.164 Height bmse000517 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 7.732 bmse000517 1 2 1 7.716 bmse000517 1 3 1 7.478 bmse000517 1 4 1 7.461 bmse000517 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000517 _Spectral_peak_list.ID 2 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 30303.0303030303 bmse000517 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000517 2 4 $software_4 bmse000517 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000517 2 2 bmse000517 2 3 bmse000517 2 4 bmse000517 2 5 bmse000517 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 194.229 bmse000517 2 2 1 139.181 bmse000517 2 3 1 135.554 bmse000517 2 4 1 131.325 bmse000517 2 5 1 128.788 bmse000517 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 194.229 1 1 1 C13 bmse000517 2 2 1 139.181 1 1 1 C10 bmse000517 2 2 1 139.181 1 1 1 C11 bmse000517 2 2 1 139.181 1 1 1 C12 bmse000517 2 2 1 139.181 1 1 1 C9 bmse000517 2 3 1 135.554 1 1 1 C10 bmse000517 2 3 1 135.554 1 1 1 C11 bmse000517 2 3 1 135.554 1 1 1 C12 bmse000517 2 3 1 135.554 1 1 1 C9 bmse000517 2 4 1 131.325 1 1 1 C1 bmse000517 2 4 1 131.325 1 1 1 C2 bmse000517 2 4 1 131.325 1 1 1 C3 bmse000517 2 4 1 131.325 1 1 1 C4 bmse000517 2 5 1 128.788 1 1 1 C5 bmse000517 2 5 1 128.788 1 1 1 C6 bmse000517 2 5 1 128.788 1 1 1 C7 bmse000517 2 5 1 128.788 1 1 1 C8 bmse000517 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000517 2 2 bmse000517 2 3 bmse000517 2 4 bmse000517 2 5 bmse000517 2 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 4.525 Height bmse000517 2 2 15.555 Height bmse000517 2 3 12.278 Height bmse000517 2 4 104.295 Height bmse000517 2 5 75.503 Height bmse000517 2 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 1 194.227 bmse000517 2 2 1 139.194 bmse000517 2 3 1 135.561 bmse000517 2 4 1 131.335 bmse000517 2 5 1 128.800 bmse000517 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000517 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000517 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 2 $software_2 bmse000517 3 4 $software_4 bmse000517 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000517 3 2 bmse000517 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 131.326 bmse000517 3 2 1 128.789 bmse000517 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 131.326 1 1 1 C1 bmse000517 3 1 1 131.326 1 1 1 C2 bmse000517 3 1 1 131.326 1 1 1 C3 bmse000517 3 1 1 131.326 1 1 1 C4 bmse000517 3 2 1 128.789 1 1 1 C5 bmse000517 3 2 1 128.789 1 1 1 C6 bmse000517 3 2 1 128.789 1 1 1 C7 bmse000517 3 2 1 128.789 1 1 1 C8 bmse000517 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000517 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000517 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 2 $software_2 bmse000517 4 4 $software_4 bmse000517 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000517 4 2 bmse000517 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 131.326 positive bmse000517 4 2 1 128.789 positive bmse000517 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 131.326 1 1 1 C1 bmse000517 4 1 1 131.326 1 1 1 C2 bmse000517 4 1 1 131.326 1 1 1 C3 bmse000517 4 1 1 131.326 1 1 1 C4 bmse000517 4 2 1 128.789 1 1 1 C5 bmse000517 4 2 1 128.789 1 1 1 C6 bmse000517 4 2 1 128.789 1 1 1 C7 bmse000517 4 2 1 128.789 1 1 1 C8 bmse000517 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000517 _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 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6009.61538461538 bmse000517 5 2 C 13 'Full C' 21367.5213675214 bmse000517 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_1 bmse000517 5 3 $software_3 bmse000517 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000517 5 2 bmse000517 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.725 bmse000517 5 1 2 166.604 bmse000517 5 2 1 7.469 bmse000517 5 2 2 164.054 bmse000517 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.725 1 1 1 H17 . bmse000517 5 1 1 7.725 1 1 1 H18 . bmse000517 5 1 1 7.725 1 1 1 H19 . bmse000517 5 1 1 7.725 1 1 1 H20 . bmse000517 5 1 2 166.604 1 1 1 C1 'Long range coupling with peak(s) to c14-11' bmse000517 5 1 2 166.604 1 1 1 C2 'Long range coupling with peak(s) to c14-11' bmse000517 5 1 2 166.604 1 1 1 C3 'Long range coupling with peak(s) to c14-11' bmse000517 5 1 2 166.604 1 1 1 C4 'Long range coupling with peak(s) to c14-11' bmse000517 5 2 1 7.469 1 1 1 H21 . bmse000517 5 2 1 7.469 1 1 1 H22 . bmse000517 5 2 1 7.469 1 1 1 H23 . bmse000517 5 2 1 7.469 1 1 1 H24 . bmse000517 5 2 2 164.054 1 1 1 C5 . bmse000517 5 2 2 164.054 1 1 1 C6 . bmse000517 5 2 2 164.054 1 1 1 C7 . bmse000517 5 2 2 164.054 1 1 1 C8 . bmse000517 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000517 _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 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6510.41666666667 bmse000517 6 2 C 13 'Full C' 28901.7341040462 bmse000517 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_1 bmse000517 6 3 $software_3 bmse000517 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000517 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.725 bmse000517 6 1 2 194.741 bmse000517 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.725 1 1 1 H17 bmse000517 6 1 1 7.725 1 1 1 H18 bmse000517 6 1 1 7.725 1 1 1 H19 bmse000517 6 1 1 7.725 1 1 1 H20 bmse000517 6 1 2 194.741 1 1 1 C13 bmse000517 6 stop_ save_