data_bmse000628 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000628 _Entry.Title cis_fenpropimorph _Entry.Version_type update _Entry.Submission_date 2009-08-17 _Entry.Accession_date 2009-08-17 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-08-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000628 _Entry.BMRB_internal_directory_name cis_fenpropimorph loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000628 2 Mark Anderson E. bmse000628 3 John Markley L. bmse000628 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 bmse000628 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000628 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 20 bmse000628 '1H chemical shifts' 33 bmse000628 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2009-08-17 2009-08-17 original BMRB 'Original spectra from MMC' bmse000628 2 2009-10-09 2009-08-17 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000628 3 2010-03-08 2009-08-17 update Author 'updated peak lists and data because of new referencing' bmse000628 4 2010-11-12 2009-08-17 update BMRB 'Reset sweep widths to those found in parameter files' bmse000628 5 2010-11-12 2009-08-17 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000628 6 2011-01-31 2009-08-17 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000628 7 2011-03-04 2009-08-17 update BMRB 'Fixed peak list ID issue' bmse000628 8 2011-04-04 2009-08-17 update BMRB 'Added Provenance tag to chem_comp' bmse000628 9 2011-04-11 2009-08-17 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000628 10 2011-09-09 2009-08-17 update BMRB 'Brought up to date with latest Dictionary' bmse000628 11 2011-09-20 2009-08-17 update BMRB 'Standardized Experiment_file data paths' bmse000628 12 2011-10-14 2009-08-17 update BMRB 'Fixed erroneous data paths' bmse000628 13 2011-12-14 2009-08-17 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000628 14 2011-12-16 2009-08-17 update BMRB 'Standardized solvent' bmse000628 15 2012-10-17 2009-08-17 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000628 16 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000628 17 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000628 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000628 _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. bmse000628 1 2 T. Barrett T. ? bmse000628 1 3 D. Benson D. A. bmse000628 1 4 S. Bryant S. H. bmse000628 1 5 K. Canese K. ? bmse000628 1 6 V. Chetvenin V. ? bmse000628 1 7 D. Church D. M. bmse000628 1 8 M. DiCuccio M. ? bmse000628 1 9 R. Edgar R. ? bmse000628 1 10 S. Federhen S. ? bmse000628 1 11 L. Geer L. Y. bmse000628 1 12 W. Helmberg W. ? bmse000628 1 13 Y. Kapustin Y. ? bmse000628 1 14 D. Kenton D. L. bmse000628 1 15 O. Khovayko O. ? bmse000628 1 16 D. Lipman D. J. bmse000628 1 17 T. Madden T. L. bmse000628 1 18 D. Maglott D. R. bmse000628 1 19 J. Ostell J. ? bmse000628 1 20 K. Pruitt K. D. bmse000628 1 21 G. Schuler G. D. bmse000628 1 22 L. Schriml L. M. bmse000628 1 23 E. Sequeira E. ? bmse000628 1 24 S. Sherry S. T. bmse000628 1 25 K. Sirotkin K. ? bmse000628 1 26 A. Souvorov A. ? bmse000628 1 27 G. Starchenko G. ? bmse000628 1 28 T. Suzek T. O. bmse000628 1 29 R. Tatusov R. ? bmse000628 1 30 T. Tatusova T. A. bmse000628 1 31 L. Bagner L. ? bmse000628 1 32 E. Yaschenko E. ? bmse000628 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000628 _Assembly.ID 1 _Assembly.Name cis-fenpropimorph _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 cis-fenpropimorph 1 $cis-fenpropimorph yes native no no bmse000628 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cis-fenpropimorph _Entity.Sf_category entity _Entity.Sf_framecode cis-fenpropimorph _Entity.Entry_ID bmse000628 _Entity.ID 1 _Entity.Name cis-fenpropimorph _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 bmse000628 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 bmse000628 _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 $cis-fenpropimorph n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000628 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 bmse000628 _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 $cis-fenpropimorph 'chemical synthesis' bmse000628 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 bmse000628 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name cis-fenpropimorph _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000628 _Chem_comp.InChI_code InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C20 H33 N O' _Chem_comp.Formula_weight 303.48212 _Chem_comp.Formula_mono_iso_wt_nat 303.2562146866 _Chem_comp.Formula_mono_iso_wt_13C 323.3233114426 _Chem_comp.Formula_mono_iso_wt_15N 304.2532495798 _Chem_comp.Formula_mono_iso_wt_13C_15N 324.3203463358 _Chem_comp.Image_file_name bmse000628.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000628.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 Fenpropimorph synonym bmse000628 1 4-[3-(4-tert-Butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine synonym bmse000628 1 4-(3-(4-(1,1-Dimethylethyl)phenyl)-2-methylpropyl)-2,6-dimethylmorpholine synonym bmse000628 1 'Morpholine, 4-[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethyl-, cis-' synonym bmse000628 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/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3 ; INCHI na na bmse000628 1 InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m0/s1 INCHI ALATIS 3.003 bmse000628 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 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine PUBCHEM_IUPAC_NAME bmse000628 1 4-[3-(4-tert-butylphenyl)-2-methyl-propyl]-2,6-dimethyl-morpholine PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000628 1 4-[3-(4-tert-butylphenyl)-2-methyl-propyl]-2,6-dimethyl-morpholine PUBCHEM_IUPAC_OPENEYE_NAME bmse000628 1 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine PUBCHEM_IUPAC_CAS_NAME bmse000628 1 4-[3-(4-tert-butylphenyl)-2-methyl-propyl]-2,6-dimethyl-morpholine PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000628 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C bmse000628 1 isomeric CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C bmse000628 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 O22 O 2.8660 -3.2500 1 bmse000628 1 N21 N 4.5981 -2.2500 2 bmse000628 1 C12 C 5.4641 -1.7500 3 bmse000628 1 C15 C 5.4641 -0.7500 4 bmse000628 1 C13 C 4.5981 -3.2500 5 bmse000628 1 C14 C 3.7321 -1.7500 6 bmse000628 1 C16 C 3.7321 -3.7500 7 bmse000628 1 C17 C 2.8660 -2.2500 8 bmse000628 1 C11 C 6.3301 -0.2500 9 bmse000628 1 C1 C 4.5981 -0.2500 10 bmse000628 1 C2 C 3.7321 -4.7500 11 bmse000628 1 C3 C 2.0000 -1.7500 12 bmse000628 1 C18 C 6.3301 0.7500 13 bmse000628 1 C20 C 6.3301 3.7500 14 bmse000628 1 C19 C 6.3301 2.7500 15 bmse000628 1 C7 C 5.4641 1.2500 16 bmse000628 1 C8 C 7.1962 1.2500 17 bmse000628 1 C9 C 5.4641 2.2500 18 bmse000628 1 C10 C 7.1962 2.2500 19 bmse000628 1 C4 C 6.3301 4.7500 20 bmse000628 1 C5 C 7.3301 3.7500 21 bmse000628 1 C6 C 5.3301 3.7500 22 bmse000628 1 H47 H 5.6762 -2.3326 23 bmse000628 1 H48 H 6.0747 -1.6423 24 bmse000628 1 H53 H 5.4641 0.1000 25 bmse000628 1 H49 H 4.8101 -3.8326 26 bmse000628 1 H50 H 5.2087 -3.1423 27 bmse000628 1 H51 H 4.1306 -1.2751 28 bmse000628 1 H52 H 3.3335 -1.2751 29 bmse000628 1 H54 H 2.9959 -4.1750 30 bmse000628 1 H55 H 2.1299 -2.6750 31 bmse000628 1 H45 H 6.5422 -0.8326 32 bmse000628 1 H46 H 6.9407 -0.1423 33 bmse000628 1 H25 H 4.9081 0.2869 34 bmse000628 1 H24 H 4.0611 0.0600 35 bmse000628 1 H23 H 4.2881 -0.7869 36 bmse000628 1 H27 H 3.1121 -4.7500 37 bmse000628 1 H26 H 3.7321 -5.3700 38 bmse000628 1 H28 H 4.3521 -4.7500 39 bmse000628 1 H31 H 2.3100 -1.2131 40 bmse000628 1 H30 H 1.4631 -1.4400 41 bmse000628 1 H29 H 1.6900 -2.2869 42 bmse000628 1 H41 H 4.9272 0.9400 43 bmse000628 1 H42 H 7.7331 0.9400 44 bmse000628 1 H43 H 4.9272 2.5600 45 bmse000628 1 H44 H 7.7331 2.5600 46 bmse000628 1 H34 H 6.9501 4.7500 47 bmse000628 1 H33 H 6.3301 5.3700 48 bmse000628 1 H32 H 5.7101 4.7500 49 bmse000628 1 H35 H 7.3301 3.1300 50 bmse000628 1 H36 H 7.9501 3.7500 51 bmse000628 1 H37 H 7.3301 4.3700 52 bmse000628 1 H38 H 5.3301 4.3700 53 bmse000628 1 H40 H 4.7101 3.7500 54 bmse000628 1 H39 H 5.3301 3.1300 55 bmse000628 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O22 O1 BMRB bmse000628 1 N21 N2 BMRB bmse000628 1 C12 C3 BMRB bmse000628 1 C15 C4 BMRB bmse000628 1 C13 C5 BMRB bmse000628 1 C14 C6 BMRB bmse000628 1 C16 C7 BMRB bmse000628 1 C17 C8 BMRB bmse000628 1 C11 C9 BMRB bmse000628 1 C1 C10 BMRB bmse000628 1 C2 C11 BMRB bmse000628 1 C3 C12 BMRB bmse000628 1 C18 C13 BMRB bmse000628 1 C20 C14 BMRB bmse000628 1 C19 C15 BMRB bmse000628 1 C7 C16 BMRB bmse000628 1 C8 C17 BMRB bmse000628 1 C9 C18 BMRB bmse000628 1 C10 C19 BMRB bmse000628 1 C4 C20 BMRB bmse000628 1 C5 C21 BMRB bmse000628 1 C6 C22 BMRB bmse000628 1 H47 H23 BMRB bmse000628 1 H48 H24 BMRB bmse000628 1 H53 H25 BMRB bmse000628 1 H49 H26 BMRB bmse000628 1 H50 H27 BMRB bmse000628 1 H51 H28 BMRB bmse000628 1 H52 H29 BMRB bmse000628 1 H54 H30 BMRB bmse000628 1 H55 H31 BMRB bmse000628 1 H45 H32 BMRB bmse000628 1 H46 H33 BMRB bmse000628 1 H25 H34 BMRB bmse000628 1 H24 H35 BMRB bmse000628 1 H23 H36 BMRB bmse000628 1 H27 H37 BMRB bmse000628 1 H26 H38 BMRB bmse000628 1 H28 H39 BMRB bmse000628 1 H31 H40 BMRB bmse000628 1 H30 H41 BMRB bmse000628 1 H29 H42 BMRB bmse000628 1 H41 H43 BMRB bmse000628 1 H42 H44 BMRB bmse000628 1 H43 H45 BMRB bmse000628 1 H44 H46 BMRB bmse000628 1 H34 H47 BMRB bmse000628 1 H33 H48 BMRB bmse000628 1 H32 H49 BMRB bmse000628 1 H35 H50 BMRB bmse000628 1 H36 H51 BMRB bmse000628 1 H37 H52 BMRB bmse000628 1 H38 H53 BMRB bmse000628 1 H40 H54 BMRB bmse000628 1 H39 H55 BMRB bmse000628 1 O22 O22 ALATIS bmse000628 1 N21 N21 ALATIS bmse000628 1 C12 C12 ALATIS bmse000628 1 C15 C15 ALATIS bmse000628 1 C13 C13 ALATIS bmse000628 1 C14 C14 ALATIS bmse000628 1 C16 C16 ALATIS bmse000628 1 C17 C17 ALATIS bmse000628 1 C11 C11 ALATIS bmse000628 1 C1 C1 ALATIS bmse000628 1 C2 C2 ALATIS bmse000628 1 C3 C3 ALATIS bmse000628 1 C18 C18 ALATIS bmse000628 1 C20 C20 ALATIS bmse000628 1 C19 C19 ALATIS bmse000628 1 C7 C7 ALATIS bmse000628 1 C8 C8 ALATIS bmse000628 1 C9 C9 ALATIS bmse000628 1 C10 C10 ALATIS bmse000628 1 C4 C4 ALATIS bmse000628 1 C5 C5 ALATIS bmse000628 1 C6 C6 ALATIS bmse000628 1 H47 H47 ALATIS bmse000628 1 H48 H48 ALATIS bmse000628 1 H53 H53 ALATIS bmse000628 1 H49 H49 ALATIS bmse000628 1 H50 H50 ALATIS bmse000628 1 H51 H51 ALATIS bmse000628 1 H52 H52 ALATIS bmse000628 1 H54 H54 ALATIS bmse000628 1 H55 H55 ALATIS bmse000628 1 H45 H45 ALATIS bmse000628 1 H46 H46 ALATIS bmse000628 1 H25 H25 ALATIS bmse000628 1 H24 H24 ALATIS bmse000628 1 H23 H23 ALATIS bmse000628 1 H27 H27 ALATIS bmse000628 1 H26 H26 ALATIS bmse000628 1 H28 H28 ALATIS bmse000628 1 H31 H31 ALATIS bmse000628 1 H30 H30 ALATIS bmse000628 1 H29 H29 ALATIS bmse000628 1 H41 H41 ALATIS bmse000628 1 H42 H42 ALATIS bmse000628 1 H43 H43 ALATIS bmse000628 1 H44 H44 ALATIS bmse000628 1 H34 H34 ALATIS bmse000628 1 H33 H33 ALATIS bmse000628 1 H32 H32 ALATIS bmse000628 1 H35 H35 ALATIS bmse000628 1 H36 H36 ALATIS bmse000628 1 H37 H37 ALATIS bmse000628 1 H38 H38 ALATIS bmse000628 1 H40 H40 ALATIS bmse000628 1 H39 H39 ALATIS bmse000628 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 O22 C16 bmse000628 1 2 covalent SING O22 C17 bmse000628 1 3 covalent SING N21 C12 bmse000628 1 4 covalent SING N21 C13 bmse000628 1 5 covalent SING N21 C14 bmse000628 1 6 covalent SING C12 C15 bmse000628 1 7 covalent SING C12 H47 bmse000628 1 8 covalent SING C12 H48 bmse000628 1 9 covalent SING C15 C11 bmse000628 1 10 covalent SING C15 C1 bmse000628 1 11 covalent SING C15 H53 bmse000628 1 12 covalent SING C13 C16 bmse000628 1 13 covalent SING C13 H49 bmse000628 1 14 covalent SING C13 H50 bmse000628 1 15 covalent SING C14 C17 bmse000628 1 16 covalent SING C14 H51 bmse000628 1 17 covalent SING C14 H52 bmse000628 1 18 covalent SING C16 C2 bmse000628 1 19 covalent SING C16 H54 bmse000628 1 20 covalent SING C17 C3 bmse000628 1 21 covalent SING C17 H55 bmse000628 1 22 covalent SING C11 C18 bmse000628 1 23 covalent SING C11 H45 bmse000628 1 24 covalent SING C11 H46 bmse000628 1 25 covalent SING C1 H25 bmse000628 1 26 covalent SING C1 H24 bmse000628 1 27 covalent SING C1 H23 bmse000628 1 28 covalent SING C2 H27 bmse000628 1 29 covalent SING C2 H26 bmse000628 1 30 covalent SING C2 H28 bmse000628 1 31 covalent SING C3 H31 bmse000628 1 32 covalent SING C3 H30 bmse000628 1 33 covalent SING C3 H29 bmse000628 1 34 covalent DOUB C18 C7 bmse000628 1 35 covalent SING C18 C8 bmse000628 1 36 covalent SING C20 C19 bmse000628 1 37 covalent SING C20 C4 bmse000628 1 38 covalent SING C20 C5 bmse000628 1 39 covalent SING C20 C6 bmse000628 1 40 covalent DOUB C19 C9 bmse000628 1 41 covalent SING C19 C10 bmse000628 1 42 covalent SING C7 C9 bmse000628 1 43 covalent SING C7 H41 bmse000628 1 44 covalent DOUB C8 C10 bmse000628 1 45 covalent SING C8 H42 bmse000628 1 46 covalent SING C9 H43 bmse000628 1 47 covalent SING C10 H44 bmse000628 1 48 covalent SING C4 H34 bmse000628 1 49 covalent SING C4 H33 bmse000628 1 50 covalent SING C4 H32 bmse000628 1 51 covalent SING C5 H35 bmse000628 1 52 covalent SING C5 H36 bmse000628 1 53 covalent SING C5 H37 bmse000628 1 54 covalent SING C6 H38 bmse000628 1 55 covalent SING C6 H40 bmse000628 1 56 covalent SING C6 H39 bmse000628 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 PubChem 91695 cid cis-fenpropimorph 'matching entry' bmse000628 1 no PubChem 814159 sid cis-fenpropimorph 'matching entry' bmse000628 1 no PubChem 10403096 sid cis-fenpropimorph 'matching entry' bmse000628 1 no PubChem 24862828 sid cis-fenpropimorph 'matching entry' bmse000628 1 no 'CAS Registry' 67306-03-0 'registry number' cis-fenpropimorph 'matching entry' bmse000628 1 no Sigma-Aldrich 36772_RIEDEL ? cis-fenpropimorph 'matching entry' bmse000628 1 no NIAID 187783 ? cis-fenpropimorph 'matching entry' bmse000628 1 no NIST 2369814997 ? cis-fenpropimorph 'matching entry' bmse000628 1 yes MMCD cq_10916 ? cis-fenpropimorph 'matching entry' bmse000628 1 yes MDL MFCD00144306 ? cis-fenpropimorph 'matching entry' bmse000628 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 bmse000628 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000628 _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 cis-fenpropimorph 'natural abundance' 1 $cis-fenpropimorph Solute Saturated 1 Sigma cis-fenpropimorph n/a bmse000628 1 2 DMSO '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000628 1 3 TMS ? 1 ? Reference 0.01 % ? ? ? bmse000628 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 bmse000628 _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 bmse000628 1 temperature 298 K bmse000628 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000628 _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' bmse000628 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000628 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000628 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000628 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000628 2 Processing bmse000628 2 'Data analysis' bmse000628 2 'Peak picking' bmse000628 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000628 _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' bmse000628 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000628 3 'Peak picking' bmse000628 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000628 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000628 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000628 4 'Peak picking' bmse000628 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 bmse000628 _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 bmse000628 _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 bmse000628 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000628 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000628 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000628 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000628 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000628 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000628 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000628 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' bmse000628 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000628 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000628 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000628 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000628 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000628 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000628 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000628 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000628 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000628 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000628 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000628 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000628 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000628 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000628 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000628 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 bmse000628 _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 H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000628 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000628 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 bmse000628 _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 bmse000628 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000628 1 3 '1D 13C' 1 $sample_1 bmse000628 1 4 '1D DEPT90' 1 $sample_1 bmse000628 1 5 '1D DEPT135' 1 $sample_1 bmse000628 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000628 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000628 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000628 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 bmse000628 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.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C12 C 13 64.878 1 C3 ? bmse000628 1 2 1 1 1 C15 C 13 31.845 1 C4 ? bmse000628 1 3 1 1 1 C13 C 13 60.174 2 C5 ? bmse000628 1 4 1 1 1 C14 C 13 59.886 2 C6 ? bmse000628 1 5 1 1 1 C16 C 13 71.495 1 C7 ? bmse000628 1 6 1 1 1 C17 C 13 71.495 1 C8 ? bmse000628 1 7 1 1 1 C11 C 13 40.494 1 C9 'peak mostly buried in solvent' bmse000628 1 8 1 1 1 C1 C 13 18.258 1 C10 ? bmse000628 1 9 1 1 1 C2 C 13 19.478 1 C11 ? bmse000628 1 10 1 1 1 C3 C 13 19.478 1 C12 ? bmse000628 1 11 1 1 1 C18 C 13 138.006 1 C13 ? bmse000628 1 12 1 1 1 C20 C 13 34.493 1 C14 ? bmse000628 1 13 1 1 1 C19 C 13 148.228 1 C15 ? bmse000628 1 14 1 1 1 C7 C 13 129.171 1 C16 ? bmse000628 1 15 1 1 1 C8 C 13 129.171 1 C17 ? bmse000628 1 16 1 1 1 C9 C 13 125.203 1 C18 ? bmse000628 1 17 1 1 1 C10 C 13 125.203 1 C19 ? bmse000628 1 18 1 1 1 C4 C 13 31.694 1 C20 ? bmse000628 1 19 1 1 1 C5 C 13 31.694 1 C21 ? bmse000628 1 20 1 1 1 C6 C 13 31.694 1 C22 ? bmse000628 1 21 1 1 1 H47 H 1 2.067 1 H23 ? bmse000628 1 22 1 1 1 H48 H 1 2.067 1 H24 ? bmse000628 1 23 1 1 1 H53 H 1 1.935 1 H25 ? bmse000628 1 24 1 1 1 H49 H 1 1.530 4 H26 ? bmse000628 1 25 1 1 1 H50 H 1 2.685 4 H27 ? bmse000628 1 26 1 1 1 H51 H 1 1.530 4 H28 ? bmse000628 1 27 1 1 1 H52 H 1 2.685 4 H29 ? bmse000628 1 28 1 1 1 H54 H 1 3.539 1 H30 ? bmse000628 1 29 1 1 1 H55 H 1 3.539 1 H31 ? bmse000628 1 30 1 1 1 H45 H 1 2.685 4 H32 ? bmse000628 1 31 1 1 1 H46 H 1 2.220 4 H33 ? bmse000628 1 32 1 1 1 H25 H 1 0.758 1 H34 ? bmse000628 1 33 1 1 1 H24 H 1 0.758 1 H35 ? bmse000628 1 34 1 1 1 H23 H 1 0.758 1 H36 ? bmse000628 1 35 1 1 1 H27 H 1 1.032 1 H37 ? bmse000628 1 36 1 1 1 H26 H 1 1.032 1 H38 ? bmse000628 1 37 1 1 1 H28 H 1 1.032 1 H39 ? bmse000628 1 38 1 1 1 H31 H 1 1.032 1 H40 ? bmse000628 1 39 1 1 1 H30 H 1 1.032 1 H41 ? bmse000628 1 40 1 1 1 H29 H 1 1.032 1 H42 ? bmse000628 1 41 1 1 1 H41 H 1 7.066 1 H43 ? bmse000628 1 42 1 1 1 H42 H 1 7.066 1 H44 ? bmse000628 1 43 1 1 1 H43 H 1 7.271 1 H45 ? bmse000628 1 44 1 1 1 H44 H 1 7.271 1 H46 ? bmse000628 1 45 1 1 1 H34 H 1 1.256 1 H47 ? bmse000628 1 46 1 1 1 H33 H 1 1.256 1 H48 ? bmse000628 1 47 1 1 1 H32 H 1 1.256 1 H49 ? bmse000628 1 48 1 1 1 H35 H 1 1.256 1 H50 ? bmse000628 1 49 1 1 1 H36 H 1 1.256 1 H51 ? bmse000628 1 50 1 1 1 H37 H 1 1.256 1 H52 ? bmse000628 1 51 1 1 1 H38 H 1 1.256 1 H53 ? bmse000628 1 52 1 1 1 H40 H 1 1.256 1 H54 ? bmse000628 1 53 1 1 1 H39 H 1 1.256 1 H55 ? bmse000628 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 3 bmse000628 1 1 4 bmse000628 1 2 24 bmse000628 1 2 25 bmse000628 1 2 26 bmse000628 1 2 27 bmse000628 1 3 30 bmse000628 1 3 31 bmse000628 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 bmse000628 _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 bmse000628 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 bmse000628 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000628 1 2 bmse000628 1 3 bmse000628 1 4 bmse000628 1 5 bmse000628 1 6 bmse000628 1 7 bmse000628 1 8 bmse000628 1 9 bmse000628 1 10 bmse000628 1 11 bmse000628 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 2 integration bmse000628 1 2 2 integration bmse000628 1 3 2 integration bmse000628 1 4 3 integration bmse000628 1 5 1 integration bmse000628 1 6 2 integration bmse000628 1 7 1 integration bmse000628 1 8 2 integration bmse000628 1 9 9 integration bmse000628 1 10 6 integration bmse000628 1 11 3 integration bmse000628 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 7.271 s bmse000628 1 2 1 7.066 s bmse000628 1 3 1 3.539 s bmse000628 1 4 1 2.685 s bmse000628 1 5 1 2.220 s bmse000628 1 6 1 2.067 s bmse000628 1 7 1 1.935 s bmse000628 1 8 1 1.530 s bmse000628 1 9 1 1.256 s bmse000628 1 10 1 1.032 s bmse000628 1 11 1 0.758 s bmse000628 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 7.271 1 1 1 H43 bmse000628 1 1 1 7.271 1 1 1 H44 bmse000628 1 2 1 7.066 1 1 1 H41 bmse000628 1 2 1 7.066 1 1 1 H42 bmse000628 1 3 1 3.539 1 1 1 H54 bmse000628 1 3 1 3.539 1 1 1 H55 bmse000628 1 4 1 2.685 1 1 1 H49 bmse000628 1 4 1 2.685 1 1 1 H50 bmse000628 1 4 1 2.685 1 1 1 H51 bmse000628 1 4 1 2.685 1 1 1 H52 bmse000628 1 4 1 2.685 1 1 1 H45 bmse000628 1 4 1 2.685 1 1 1 H46 bmse000628 1 5 1 2.220 1 1 1 H45 bmse000628 1 5 1 2.220 1 1 1 H46 bmse000628 1 6 1 2.067 1 1 1 H47 bmse000628 1 6 1 2.067 1 1 1 H48 bmse000628 1 7 1 1.935 1 1 1 H53 bmse000628 1 8 1 1.530 1 1 1 H49 bmse000628 1 8 1 1.530 1 1 1 H50 bmse000628 1 8 1 1.530 1 1 1 H51 bmse000628 1 8 1 1.530 1 1 1 H52 bmse000628 1 9 1 1.256 1 1 1 H34 bmse000628 1 9 1 1.256 1 1 1 H33 bmse000628 1 9 1 1.256 1 1 1 H32 bmse000628 1 9 1 1.256 1 1 1 H35 bmse000628 1 9 1 1.256 1 1 1 H36 bmse000628 1 9 1 1.256 1 1 1 H37 bmse000628 1 9 1 1.256 1 1 1 H38 bmse000628 1 9 1 1.256 1 1 1 H40 bmse000628 1 9 1 1.256 1 1 1 H39 bmse000628 1 10 1 1.032 1 1 1 H27 bmse000628 1 10 1 1.032 1 1 1 H26 bmse000628 1 10 1 1.032 1 1 1 H28 bmse000628 1 10 1 1.032 1 1 1 H31 bmse000628 1 10 1 1.032 1 1 1 H30 bmse000628 1 10 1 1.032 1 1 1 H29 bmse000628 1 11 1 0.758 1 1 1 H25 bmse000628 1 11 1 0.758 1 1 1 H24 bmse000628 1 11 1 0.758 1 1 1 H23 bmse000628 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000628 1 2 bmse000628 1 3 bmse000628 1 4 bmse000628 1 5 bmse000628 1 6 bmse000628 1 7 bmse000628 1 8 bmse000628 1 9 bmse000628 1 10 bmse000628 1 11 bmse000628 1 12 bmse000628 1 13 bmse000628 1 14 bmse000628 1 15 bmse000628 1 16 bmse000628 1 17 bmse000628 1 18 bmse000628 1 19 bmse000628 1 20 bmse000628 1 21 bmse000628 1 22 bmse000628 1 23 bmse000628 1 24 bmse000628 1 25 bmse000628 1 26 bmse000628 1 27 bmse000628 1 28 bmse000628 1 29 bmse000628 1 30 bmse000628 1 31 bmse000628 1 32 bmse000628 1 33 bmse000628 1 34 bmse000628 1 35 bmse000628 1 36 bmse000628 1 37 bmse000628 1 38 bmse000628 1 39 bmse000628 1 40 bmse000628 1 41 bmse000628 1 42 bmse000628 1 43 bmse000628 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 7.535 Height bmse000628 1 2 9.072 Height bmse000628 1 3 8.628 Height bmse000628 1 4 7.788 Height bmse000628 1 5 3.011 Height bmse000628 1 6 4.045 Height bmse000628 1 7 3.151 Height bmse000628 1 8 3.464 Height bmse000628 1 9 3.375 Height bmse000628 1 10 3.092 Height bmse000628 1 11 5.350 Height bmse000628 1 12 5.226 Height bmse000628 1 13 3.627 Height bmse000628 1 14 3.777 Height bmse000628 1 15 2.253 Height bmse000628 1 16 2.686 Height bmse000628 1 17 2.272 Height bmse000628 1 18 2.327 Height bmse000628 1 19 1.489 Height bmse000628 1 20 2.028 Height bmse000628 1 21 2.928 Height bmse000628 1 22 3.279 Height bmse000628 1 23 2.703 Height bmse000628 1 24 3.421 Height bmse000628 1 25 1.790 Height bmse000628 1 26 2.031 Height bmse000628 1 27 0.668 Height bmse000628 1 28 1.340 Height bmse000628 1 29 1.821 Height bmse000628 1 30 1.734 Height bmse000628 1 31 1.136 Height bmse000628 1 32 2.395 Height bmse000628 1 33 4.166 Height bmse000628 1 34 4.678 Height bmse000628 1 35 4.289 Height bmse000628 1 36 2.313 Height bmse000628 1 37 102.519 Height bmse000628 1 38 19.574 Height bmse000628 1 39 21.303 Height bmse000628 1 40 21.717 Height bmse000628 1 41 20.017 Height bmse000628 1 42 15.039 Height bmse000628 1 43 14.990 Height bmse000628 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 7.281 bmse000628 1 2 1 7.264 bmse000628 1 3 1 7.075 bmse000628 1 4 1 7.059 bmse000628 1 5 1 3.554 bmse000628 1 6 1 3.540 bmse000628 1 7 1 3.526 bmse000628 1 8 1 3.326 bmse000628 1 9 1 2.715 bmse000628 1 10 1 2.706 bmse000628 1 11 1 2.695 bmse000628 1 12 1 2.680 bmse000628 1 13 1 2.669 bmse000628 1 14 1 2.662 bmse000628 1 15 1 2.243 bmse000628 1 16 1 2.227 bmse000628 1 17 1 2.217 bmse000628 1 18 1 2.200 bmse000628 1 19 1 2.125 bmse000628 1 20 1 2.110 bmse000628 1 21 1 2.102 bmse000628 1 22 1 2.087 bmse000628 1 23 1 2.053 bmse000628 1 24 1 2.037 bmse000628 1 25 1 2.028 bmse000628 1 26 1 2.014 bmse000628 1 27 1 1.966 bmse000628 1 28 1 1.953 bmse000628 1 29 1 1.940 bmse000628 1 30 1 1.927 bmse000628 1 31 1 1.914 bmse000628 1 32 1 1.572 bmse000628 1 33 1 1.550 bmse000628 1 34 1 1.530 bmse000628 1 35 1 1.509 bmse000628 1 36 1 1.487 bmse000628 1 37 1 1.256 bmse000628 1 38 1 1.040 bmse000628 1 39 1 1.036 bmse000628 1 40 1 1.028 bmse000628 1 41 1 1.023 bmse000628 1 42 1 0.764 bmse000628 1 43 1 0.752 bmse000628 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 bmse000628 _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 bmse000628 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 bmse000628 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000628 2 2 bmse000628 2 3 bmse000628 2 4 bmse000628 2 5 bmse000628 2 6 bmse000628 2 7 bmse000628 2 8 bmse000628 2 9 bmse000628 2 10 bmse000628 2 11 bmse000628 2 12 bmse000628 2 13 bmse000628 2 14 bmse000628 2 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 1 148.228 s bmse000628 2 2 1 138.006 s bmse000628 2 3 1 129.171 s bmse000628 2 4 1 125.203 s bmse000628 2 5 1 71.495 s bmse000628 2 6 1 64.878 s bmse000628 2 7 1 60.174 s bmse000628 2 8 1 59.886 s bmse000628 2 9 1 34.493 s bmse000628 2 10 1 31.845 s bmse000628 2 11 1 31.694 s bmse000628 2 12 1 19.478 s bmse000628 2 13 1 18.258 s bmse000628 2 14 1 40.494 s bmse000628 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 148.228 1 1 1 C19 ? bmse000628 2 2 1 138.006 1 1 1 C18 ? bmse000628 2 3 1 129.171 1 1 1 C7 ? bmse000628 2 3 1 129.171 1 1 1 C8 ? bmse000628 2 4 1 125.203 1 1 1 C9 ? bmse000628 2 4 1 125.203 1 1 1 C10 ? bmse000628 2 5 1 71.495 1 1 1 C16 ? bmse000628 2 5 1 71.495 1 1 1 C17 ? bmse000628 2 6 1 64.878 1 1 1 C12 ? bmse000628 2 7 1 60.174 1 1 1 C13 ? bmse000628 2 7 1 60.174 1 1 1 C14 ? bmse000628 2 8 1 59.886 1 1 1 C13 ? bmse000628 2 8 1 59.886 1 1 1 C14 ? bmse000628 2 9 1 34.493 1 1 1 C20 ? bmse000628 2 10 1 31.845 1 1 1 C15 ? bmse000628 2 11 1 31.694 1 1 1 C4 ? bmse000628 2 11 1 31.694 1 1 1 C5 ? bmse000628 2 11 1 31.694 1 1 1 C6 ? bmse000628 2 12 1 19.478 1 1 1 C2 ? bmse000628 2 12 1 19.478 1 1 1 C3 ? bmse000628 2 13 1 18.258 1 1 1 C1 ? bmse000628 2 14 1 40.494 1 1 1 C11 'peak mostly buried in solvent' bmse000628 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000628 2 2 bmse000628 2 3 bmse000628 2 4 bmse000628 2 5 bmse000628 2 6 bmse000628 2 7 bmse000628 2 8 bmse000628 2 9 bmse000628 2 10 bmse000628 2 11 bmse000628 2 12 bmse000628 2 13 bmse000628 2 14 bmse000628 2 15 bmse000628 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 18.388 Height bmse000628 2 2 24.763 Height bmse000628 2 3 47.234 Height bmse000628 2 4 54.902 Height bmse000628 2 5 44.524 Height bmse000628 2 6 47.595 Height bmse000628 2 7 21.803 Height bmse000628 2 8 26.202 Height bmse000628 2 9 24.732 Height bmse000628 2 10 20.774 Height bmse000628 2 11 17.449 Height bmse000628 2 12 30.873 Height bmse000628 2 13 100.205 Height bmse000628 2 14 44.957 Height bmse000628 2 15 21.194 Height bmse000628 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 1 148.243 bmse000628 2 2 1 138.019 bmse000628 2 3 1 129.187 bmse000628 2 4 1 125.216 bmse000628 2 5 1 71.520 bmse000628 2 6 1 71.506 bmse000628 2 7 1 64.890 bmse000628 2 8 1 60.192 bmse000628 2 9 1 59.907 bmse000628 2 10 1 40.544 bmse000628 2 11 1 34.517 bmse000628 2 12 1 31.867 bmse000628 2 13 1 31.718 bmse000628 2 14 1 19.499 bmse000628 2 15 1 18.274 bmse000628 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 bmse000628 _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 bmse000628 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 bmse000628 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000628 3 2 bmse000628 3 3 bmse000628 3 4 bmse000628 3 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 1 129.174 s bmse000628 3 2 1 125.196 s bmse000628 3 3 1 71.497 s bmse000628 3 4 1 31.846 s bmse000628 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 1 129.174 1 1 1 C7 bmse000628 3 1 1 129.174 1 1 1 C8 bmse000628 3 2 1 125.196 1 1 1 C9 bmse000628 3 2 1 125.196 1 1 1 C10 bmse000628 3 3 1 71.497 1 1 1 C17 bmse000628 3 3 1 71.497 1 1 1 C16 bmse000628 3 4 1 31.846 1 1 1 C15 bmse000628 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 bmse000628 _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 bmse000628 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 bmse000628 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000628 4 2 bmse000628 4 3 bmse000628 4 4 bmse000628 4 5 bmse000628 4 6 bmse000628 4 7 bmse000628 4 8 bmse000628 4 9 bmse000628 4 10 bmse000628 4 11 bmse000628 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 129.174 positive s bmse000628 4 2 1 125.196 positive s bmse000628 4 3 1 71.497 positive s bmse000628 4 4 1 64.877 negative s bmse000628 4 5 1 60.175 negative s bmse000628 4 6 1 59.887 negative s bmse000628 4 7 1 40.526 negative s bmse000628 4 8 1 31.846 positive s bmse000628 4 9 1 31.692 positive s bmse000628 4 10 1 19.477 positive s bmse000628 4 11 1 18.261 positive s bmse000628 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 1 129.174 1 1 1 C7 bmse000628 4 1 1 129.174 1 1 1 C8 bmse000628 4 2 1 125.196 1 1 1 C9 bmse000628 4 2 1 125.196 1 1 1 C10 bmse000628 4 3 1 71.497 1 1 1 C17 bmse000628 4 3 1 71.497 1 1 1 C16 bmse000628 4 4 1 64.877 1 1 1 C12 bmse000628 4 5 1 60.175 1 1 1 C13 bmse000628 4 5 1 60.175 1 1 1 C14 bmse000628 4 6 1 59.887 1 1 1 C13 bmse000628 4 6 1 59.887 1 1 1 C14 bmse000628 4 7 1 40.526 1 1 1 C11 bmse000628 4 8 1 31.846 1 1 1 C15 bmse000628 4 9 1 31.692 1 1 1 C4 bmse000628 4 9 1 31.692 1 1 1 C5 bmse000628 4 9 1 31.692 1 1 1 C6 bmse000628 4 10 1 19.477 1 1 1 C2 bmse000628 4 10 1 19.477 1 1 1 C3 bmse000628 4 11 1 18.261 1 1 1 C1 bmse000628 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 bmse000628 _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 bmse000628 5 2 C 13 'Full C' 25141.4204902577 bmse000628 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 bmse000628 5 3 $software_3 bmse000628 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000628 5 2 bmse000628 5 3 bmse000628 5 4 bmse000628 5 5 bmse000628 5 6 bmse000628 5 7 bmse000628 5 8 bmse000628 5 9 bmse000628 5 10 bmse000628 5 11 bmse000628 5 12 bmse000628 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 7.067 bmse000628 5 1 2 128.787 bmse000628 5 2 1 7.271 bmse000628 5 2 2 124.557 bmse000628 5 3 1 3.539 bmse000628 5 3 2 71.372 bmse000628 5 4 1 2.067 bmse000628 5 4 2 64.346 bmse000628 5 5 1 2.693 bmse000628 5 5 2 59.659 bmse000628 5 6 1 1.533 bmse000628 5 6 2 59.659 bmse000628 5 7 1 2.688 bmse000628 5 7 2 40.212 bmse000628 5 8 1 2.224 bmse000628 5 8 2 40.212 bmse000628 5 9 1 1.937 bmse000628 5 9 2 31.546 bmse000628 5 10 1 1.257 bmse000628 5 10 2 31.453 bmse000628 5 11 1 1.029 bmse000628 5 11 2 19.047 bmse000628 5 12 1 0.760 bmse000628 5 12 2 18.050 bmse000628 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 7.067 1 1 1 H41 ? bmse000628 5 1 1 7.067 1 1 1 H42 ? bmse000628 5 1 2 128.787 1 1 1 C7 ? bmse000628 5 1 2 128.787 1 1 1 C8 ? bmse000628 5 2 1 7.271 1 1 1 H43 ? bmse000628 5 2 1 7.271 1 1 1 H44 ? bmse000628 5 2 2 124.557 1 1 1 C9 'Long range coupling with peak(s) to c16, 17' bmse000628 5 2 2 124.557 1 1 1 C10 'Long range coupling with peak(s) to c16, 17' bmse000628 5 3 1 3.539 1 1 1 H54 ? bmse000628 5 3 1 3.539 1 1 1 H55 ? bmse000628 5 3 2 71.372 1 1 1 C16 'Long range coupling with peak(s) to c11, 12, 5, 6' bmse000628 5 3 2 71.372 1 1 1 C17 'Long range coupling with peak(s) to c11, 12, 5, 6' bmse000628 5 4 1 2.067 1 1 1 H47 ? bmse000628 5 4 1 2.067 1 1 1 H48 ? bmse000628 5 4 2 64.346 1 1 1 C12 ? bmse000628 5 5 1 2.693 1 1 1 H49 ? bmse000628 5 5 1 2.693 1 1 1 H50 ? bmse000628 5 5 1 2.693 1 1 1 H51 ? bmse000628 5 5 1 2.693 1 1 1 H52 ? bmse000628 5 5 2 59.659 1 1 1 C13 ? bmse000628 5 5 2 59.659 1 1 1 C14 ? bmse000628 5 6 1 1.533 1 1 1 H49 ? bmse000628 5 6 1 1.533 1 1 1 H50 ? bmse000628 5 6 1 1.533 1 1 1 H51 ? bmse000628 5 6 1 1.533 1 1 1 H52 ? bmse000628 5 6 2 59.659 1 1 1 C13 ? bmse000628 5 6 2 59.659 1 1 1 C14 ? bmse000628 5 7 1 2.688 1 1 1 H45 ? bmse000628 5 7 1 2.688 1 1 1 H46 ? bmse000628 5 7 2 40.212 1 1 1 C11 ? bmse000628 5 8 1 2.224 1 1 1 H45 ? bmse000628 5 8 1 2.224 1 1 1 H46 ? bmse000628 5 8 2 40.212 1 1 1 C11 ? bmse000628 5 9 1 1.937 1 1 1 H53 ? bmse000628 5 9 2 31.546 1 1 1 C15 'Long range coupling with peak(s) to c10, 3, 9' bmse000628 5 10 1 1.257 1 1 1 H34 ? bmse000628 5 10 1 1.257 1 1 1 H33 ? bmse000628 5 10 1 1.257 1 1 1 H32 ? bmse000628 5 10 1 1.257 1 1 1 H35 ? bmse000628 5 10 1 1.257 1 1 1 H36 ? bmse000628 5 10 1 1.257 1 1 1 H37 ? bmse000628 5 10 1 1.257 1 1 1 H38 ? bmse000628 5 10 1 1.257 1 1 1 H40 ? bmse000628 5 10 1 1.257 1 1 1 H39 ? bmse000628 5 10 2 31.453 1 1 1 C4 ? bmse000628 5 10 2 31.453 1 1 1 C5 ? bmse000628 5 10 2 31.453 1 1 1 C6 ? bmse000628 5 11 1 1.029 1 1 1 H27 ? bmse000628 5 11 1 1.029 1 1 1 H26 ? bmse000628 5 11 1 1.029 1 1 1 H28 ? bmse000628 5 11 1 1.029 1 1 1 H31 ? bmse000628 5 11 1 1.029 1 1 1 H30 ? bmse000628 5 11 1 1.029 1 1 1 H29 ? bmse000628 5 11 2 19.047 1 1 1 C2 ? bmse000628 5 11 2 19.047 1 1 1 C3 ? bmse000628 5 12 1 0.760 1 1 1 H25 ? bmse000628 5 12 1 0.760 1 1 1 H24 ? bmse000628 5 12 1 0.760 1 1 1 H23 ? bmse000628 5 12 2 18.050 1 1 1 C1 ? bmse000628 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 bmse000628 _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' 7002.80112044818 bmse000628 6 2 C 13 'Full C' 31421.8381775334 bmse000628 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 bmse000628 6 3 $software_3 bmse000628 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000628 6 2 bmse000628 6 3 bmse000628 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 1.256 bmse000628 6 1 2 125.097 bmse000628 6 2 1 1.256 bmse000628 6 2 2 14.687 bmse000628 6 3 1 0.764 bmse000628 6 3 2 40.511 bmse000628 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 1.256 1 1 1 H34 bmse000628 6 1 1 1.256 1 1 1 H33 bmse000628 6 1 1 1.256 1 1 1 H32 bmse000628 6 1 1 1.256 1 1 1 H35 bmse000628 6 1 1 1.256 1 1 1 H36 bmse000628 6 1 1 1.256 1 1 1 H37 bmse000628 6 1 1 1.256 1 1 1 H38 bmse000628 6 1 1 1.256 1 1 1 H40 bmse000628 6 1 1 1.256 1 1 1 H39 bmse000628 6 1 2 125.097 1 1 1 C9 bmse000628 6 1 2 125.097 1 1 1 C10 bmse000628 6 2 1 1.256 1 1 1 H34 bmse000628 6 2 1 1.256 1 1 1 H33 bmse000628 6 2 1 1.256 1 1 1 H32 bmse000628 6 2 1 1.256 1 1 1 H35 bmse000628 6 2 1 1.256 1 1 1 H36 bmse000628 6 2 1 1.256 1 1 1 H37 bmse000628 6 2 1 1.256 1 1 1 H38 bmse000628 6 2 1 1.256 1 1 1 H40 bmse000628 6 2 1 1.256 1 1 1 H39 bmse000628 6 2 2 14.687 1 1 1 C19 bmse000628 6 3 1 0.764 1 1 1 H25 bmse000628 6 3 1 0.764 1 1 1 H24 bmse000628 6 3 1 0.764 1 1 1 H23 bmse000628 6 3 2 40.511 1 1 1 C11 bmse000628 6 stop_ save_