data_bmse000628 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.Details ? _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.Family_title _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 2009-10-09 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000628 3 2010-03-08 2010-03-08 update Author "updated peak lists and data because of new referencing" bmse000628 4 2010-11-12 2010-11-12 update BMRB "Reset sweep widths to those found in parameter files" bmse000628 5 2010-11-12 2010-11-12 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000628 6 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C" bmse000628 7 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000628 8 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000628 9 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000628 10 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000628 11 2011-09-20 2011-09-20 update BMRB "Standardized Experiment_file data paths" bmse000628 12 2011-10-14 2011-10-14 update BMRB "Fixed erroneous data paths" bmse000628 13 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000628 14 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse000628 15 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000628 stop_ save_ 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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 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_ 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.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 cis-fenpropimorph 1 $cis-fenpropimorph yes native no no ? ? ? bmse000628 1 stop_ save_ save_cis-fenpropimorph _Entity.Sf_category entity _Entity.Sf_framecode cis-fenpropimorph _Entity.Entry_ID bmse000628 _Entity.ID 1 _Entity.BMRB_code ? _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_ 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.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $cis-fenpropimorph . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000628 1 stop_ save_ save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 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.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $cis-fenpropimorph . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000628 1 stop_ save_ 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.PDB_code ? _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 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula '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 standards/cis_fenpropimorph/lit/91695.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/cis_fenpropimorph/lit/91695.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 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_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.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 2.8660 -3.2500 bmse000628 1 N2 N ? ? ? ? 4.5981 -2.2500 bmse000628 1 C3 C ? ? ? ? 5.4641 -1.7500 bmse000628 1 C4 C ? ? ? ? 5.4641 -0.7500 bmse000628 1 C5 C ? ? ? ? 4.5981 -3.2500 bmse000628 1 C6 C ? ? ? ? 3.7321 -1.7500 bmse000628 1 C7 C ? ? ? ? 3.7321 -3.7500 bmse000628 1 C8 C ? ? ? ? 2.8660 -2.2500 bmse000628 1 C9 C ? ? ? ? 6.3301 -0.2500 bmse000628 1 C10 C ? ? ? ? 4.5981 -0.2500 bmse000628 1 C11 C ? ? ? ? 3.7321 -4.7500 bmse000628 1 C12 C ? ? ? ? 2.0000 -1.7500 bmse000628 1 C13 C ? ? ? ? 6.3301 0.7500 bmse000628 1 C14 C ? ? ? ? 6.3301 3.7500 bmse000628 1 C15 C ? ? ? ? 6.3301 2.7500 bmse000628 1 C16 C ? ? ? ? 5.4641 1.2500 bmse000628 1 C17 C ? ? ? ? 7.1962 1.2500 bmse000628 1 C18 C ? ? ? ? 5.4641 2.2500 bmse000628 1 C19 C ? ? ? ? 7.1962 2.2500 bmse000628 1 C20 C ? ? ? ? 6.3301 4.7500 bmse000628 1 C21 C ? ? ? ? 7.3301 3.7500 bmse000628 1 C22 C ? ? ? ? 5.3301 3.7500 bmse000628 1 H23 H ? ? ? ? 5.6762 -2.3326 bmse000628 1 H24 H ? ? ? ? 6.0747 -1.6423 bmse000628 1 H25 H ? ? ? ? 5.4641 0.1000 bmse000628 1 H26 H ? ? ? ? 4.8101 -3.8326 bmse000628 1 H27 H ? ? ? ? 5.2087 -3.1423 bmse000628 1 H28 H ? ? ? ? 4.1306 -1.2751 bmse000628 1 H29 H ? ? ? ? 3.3335 -1.2751 bmse000628 1 H30 H ? ? ? ? 2.9959 -4.1750 bmse000628 1 H31 H ? ? ? ? 2.1299 -2.6750 bmse000628 1 H32 H ? ? ? ? 6.5422 -0.8326 bmse000628 1 H33 H ? ? ? ? 6.9407 -0.1423 bmse000628 1 H34 H ? ? ? ? 4.9081 0.2869 bmse000628 1 H35 H ? ? ? ? 4.0611 0.0600 bmse000628 1 H36 H ? ? ? ? 4.2881 -0.7869 bmse000628 1 H37 H ? ? ? ? 3.1121 -4.7500 bmse000628 1 H38 H ? ? ? ? 3.7321 -5.3700 bmse000628 1 H39 H ? ? ? ? 4.3521 -4.7500 bmse000628 1 H40 H ? ? ? ? 2.3100 -1.2131 bmse000628 1 H41 H ? ? ? ? 1.4631 -1.4400 bmse000628 1 H42 H ? ? ? ? 1.6900 -2.2869 bmse000628 1 H43 H ? ? ? ? 4.9272 0.9400 bmse000628 1 H44 H ? ? ? ? 7.7331 0.9400 bmse000628 1 H45 H ? ? ? ? 4.9272 2.5600 bmse000628 1 H46 H ? ? ? ? 7.7331 2.5600 bmse000628 1 H47 H ? ? ? ? 6.9501 4.7500 bmse000628 1 H48 H ? ? ? ? 6.3301 5.3700 bmse000628 1 H49 H ? ? ? ? 5.7101 4.7500 bmse000628 1 H50 H ? ? ? ? 7.3301 3.1300 bmse000628 1 H51 H ? ? ? ? 7.9501 3.7500 bmse000628 1 H52 H ? ? ? ? 7.3301 4.3700 bmse000628 1 H53 H ? ? ? ? 5.3301 4.3700 bmse000628 1 H54 H ? ? ? ? 4.7101 3.7500 bmse000628 1 H55 H ? ? ? ? 5.3301 3.1300 bmse000628 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 ? bmse000628 1 N2 N2 ? bmse000628 1 C3 C3 ? bmse000628 1 C4 C4 ? bmse000628 1 C5 C5 ? bmse000628 1 C6 C6 ? bmse000628 1 C7 C7 ? bmse000628 1 C8 C8 ? bmse000628 1 C9 C9 ? bmse000628 1 C10 C10 ? bmse000628 1 C11 C11 ? bmse000628 1 C12 C12 ? bmse000628 1 C13 C13 ? bmse000628 1 C14 C14 ? bmse000628 1 C15 C15 ? bmse000628 1 C16 C16 ? bmse000628 1 C17 C17 ? bmse000628 1 C18 C18 ? bmse000628 1 C19 C19 ? bmse000628 1 C20 C20 ? bmse000628 1 C21 C21 ? bmse000628 1 C22 C22 ? bmse000628 1 H23 H23 ? bmse000628 1 H24 H24 ? bmse000628 1 H25 H25 ? bmse000628 1 H26 H26 ? bmse000628 1 H27 H27 ? bmse000628 1 H28 H28 ? bmse000628 1 H29 H29 ? bmse000628 1 H30 H30 ? bmse000628 1 H31 H31 ? bmse000628 1 H32 H32 ? bmse000628 1 H33 H33 ? bmse000628 1 H34 H34 ? bmse000628 1 H35 H35 ? bmse000628 1 H36 H36 ? bmse000628 1 H37 H37 ? bmse000628 1 H38 H38 ? bmse000628 1 H39 H39 ? bmse000628 1 H40 H40 ? bmse000628 1 H41 H41 ? bmse000628 1 H42 H42 ? bmse000628 1 H43 H43 ? bmse000628 1 H44 H44 ? bmse000628 1 H45 H45 ? bmse000628 1 H46 H46 ? bmse000628 1 H47 H47 ? bmse000628 1 H48 H48 ? bmse000628 1 H49 H49 ? bmse000628 1 H50 H50 ? bmse000628 1 H51 H51 ? bmse000628 1 H52 H52 ? bmse000628 1 H53 H53 ? bmse000628 1 H54 H54 ? bmse000628 1 H55 H55 ? 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O1 C7 ? bmse000628 1 2 covalent SING O1 C8 ? bmse000628 1 3 covalent SING N2 C3 ? bmse000628 1 4 covalent SING N2 C5 ? bmse000628 1 5 covalent SING N2 C6 ? bmse000628 1 6 covalent SING C3 C4 ? bmse000628 1 7 covalent SING C3 H23 ? bmse000628 1 8 covalent SING C3 H24 ? bmse000628 1 9 covalent SING C4 C9 ? bmse000628 1 10 covalent SING C4 C10 ? bmse000628 1 11 covalent SING C4 H25 ? bmse000628 1 12 covalent SING C5 C7 ? bmse000628 1 13 covalent SING C5 H26 ? bmse000628 1 14 covalent SING C5 H27 ? bmse000628 1 15 covalent SING C6 C8 ? bmse000628 1 16 covalent SING C6 H28 ? bmse000628 1 17 covalent SING C6 H29 ? bmse000628 1 18 covalent SING C7 C11 ? bmse000628 1 19 covalent SING C7 H30 ? bmse000628 1 20 covalent SING C8 C12 ? bmse000628 1 21 covalent SING C8 H31 ? bmse000628 1 22 covalent SING C9 C13 ? bmse000628 1 23 covalent SING C9 H32 ? bmse000628 1 24 covalent SING C9 H33 ? bmse000628 1 25 covalent SING C10 H34 ? bmse000628 1 26 covalent SING C10 H35 ? bmse000628 1 27 covalent SING C10 H36 ? bmse000628 1 28 covalent SING C11 H37 ? bmse000628 1 29 covalent SING C11 H38 ? bmse000628 1 30 covalent SING C11 H39 ? bmse000628 1 31 covalent SING C12 H40 ? bmse000628 1 32 covalent SING C12 H41 ? bmse000628 1 33 covalent SING C12 H42 ? bmse000628 1 34 covalent DOUB C13 C16 ? bmse000628 1 35 covalent SING C13 C17 ? bmse000628 1 36 covalent SING C14 C15 ? bmse000628 1 37 covalent SING C14 C20 ? bmse000628 1 38 covalent SING C14 C21 ? bmse000628 1 39 covalent SING C14 C22 ? bmse000628 1 40 covalent DOUB C15 C18 ? bmse000628 1 41 covalent SING C15 C19 ? bmse000628 1 42 covalent SING C16 C18 ? bmse000628 1 43 covalent SING C16 H43 ? bmse000628 1 44 covalent DOUB C17 C19 ? bmse000628 1 45 covalent SING C17 H44 ? bmse000628 1 46 covalent SING C18 H45 ? bmse000628 1 47 covalent SING C19 H46 ? bmse000628 1 48 covalent SING C20 H47 ? bmse000628 1 49 covalent SING C20 H48 ? bmse000628 1 50 covalent SING C20 H49 ? bmse000628 1 51 covalent SING C21 H50 ? bmse000628 1 52 covalent SING C21 H51 ? bmse000628 1 53 covalent SING C21 H52 ? bmse000628 1 54 covalent SING C22 H53 ? bmse000628 1 55 covalent SING C22 H54 ? bmse000628 1 56 covalent SING C22 H55 ? 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 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_ 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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 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_ 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_err _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_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000628 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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_ 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_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000628 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" 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.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/cis_fenpropimorph/nmr/bmse000628/1H/* "Time-domain (raw spectral data)" ? bmse000628 1 1 standards/cis_fenpropimorph/nmr/bmse000628/spectra_png/1H.png "Spectral image" ? bmse000628 1 2 standards/cis_fenpropimorph/nmr/bmse000628/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000628 1 2 standards/cis_fenpropimorph/nmr/bmse000628/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000628 1 3 standards/cis_fenpropimorph/nmr/bmse000628/13C/* "Time-domain (raw spectral data)" ? bmse000628 1 3 standards/cis_fenpropimorph/nmr/bmse000628/spectra_png/13C.png "Spectral image" ? bmse000628 1 4 standards/cis_fenpropimorph/nmr/bmse000628/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000628 1 4 standards/cis_fenpropimorph/nmr/bmse000628/spectra_png/DEPT_90.png "Spectral image" ? bmse000628 1 5 standards/cis_fenpropimorph/nmr/bmse000628/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000628 1 5 standards/cis_fenpropimorph/nmr/bmse000628/spectra_png/DEPT_135.png "Spectral image" ? bmse000628 1 6 standards/cis_fenpropimorph/nmr/bmse000628/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000628 1 6 standards/cis_fenpropimorph/nmr/bmse000628/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000628 1 7 standards/cis_fenpropimorph/nmr/bmse000628/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000628 1 7 standards/cis_fenpropimorph/nmr/bmse000628/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000628 1 8 standards/cis_fenpropimorph/nmr/bmse000628/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000628 1 8 standards/cis_fenpropimorph/nmr/bmse000628/spectra_png/HH_COSY.png "Spectral image" ? bmse000628 1 stop_ save_ 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 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 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 # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _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 _Assigned_chem_shift_list.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 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.Method_ID _Chem_shift_software.Method_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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C3 C 13 64.878 ? ? 1 ? ? ? C3 ? bmse000628 1 2 1 1 1 C4 C 13 31.845 ? ? 1 ? ? ? C4 ? bmse000628 1 3 1 1 1 C5 C 13 60.174 ? ? 2 ? ? ? C5 ? bmse000628 1 4 1 1 1 C6 C 13 59.886 ? ? 2 ? ? ? C6 ? bmse000628 1 5 1 1 1 C7 C 13 71.495 ? ? 1 ? ? ? C7 ? bmse000628 1 6 1 1 1 C8 C 13 71.495 ? ? 1 ? ? ? C8 ? bmse000628 1 7 1 1 1 C9 C 13 40.494 ? ? 1 ? ? ? C9 "peak mostly buried in solvent" bmse000628 1 8 1 1 1 C10 C 13 18.258 ? ? 1 ? ? ? C10 ? bmse000628 1 9 1 1 1 C11 C 13 19.478 ? ? 1 ? ? ? C11 ? bmse000628 1 10 1 1 1 C12 C 13 19.478 ? ? 1 ? ? ? C12 ? bmse000628 1 11 1 1 1 C13 C 13 138.006 ? ? 1 ? ? ? C13 ? bmse000628 1 12 1 1 1 C14 C 13 34.493 ? ? 1 ? ? ? C14 ? bmse000628 1 13 1 1 1 C15 C 13 148.228 ? ? 1 ? ? ? C15 ? bmse000628 1 14 1 1 1 C16 C 13 129.171 ? ? 1 ? ? ? C16 ? bmse000628 1 15 1 1 1 C17 C 13 129.171 ? ? 1 ? ? ? C17 ? bmse000628 1 16 1 1 1 C18 C 13 125.203 ? ? 1 ? ? ? C18 ? bmse000628 1 17 1 1 1 C19 C 13 125.203 ? ? 1 ? ? ? C19 ? bmse000628 1 18 1 1 1 C20 C 13 31.694 ? ? 1 ? ? ? C20 ? bmse000628 1 19 1 1 1 C21 C 13 31.694 ? ? 1 ? ? ? C21 ? bmse000628 1 20 1 1 1 C22 C 13 31.694 ? ? 1 ? ? ? C22 ? bmse000628 1 21 1 1 1 H23 H 1 2.067 ? ? 1 ? ? ? H23 ? bmse000628 1 22 1 1 1 H24 H 1 2.067 ? ? 1 ? ? ? H24 ? bmse000628 1 23 1 1 1 H25 H 1 1.935 ? ? 1 ? ? ? H25 ? bmse000628 1 24 1 1 1 H26 H 1 1.530 ? ? 4 ? ? ? H26 ? bmse000628 1 25 1 1 1 H27 H 1 2.685 ? ? 4 ? ? ? H27 ? bmse000628 1 26 1 1 1 H28 H 1 1.530 ? ? 4 ? ? ? H28 ? bmse000628 1 27 1 1 1 H29 H 1 2.685 ? ? 4 ? ? ? H29 ? bmse000628 1 28 1 1 1 H30 H 1 3.539 ? ? 1 ? ? ? H30 ? bmse000628 1 29 1 1 1 H31 H 1 3.539 ? ? 1 ? ? ? H31 ? bmse000628 1 30 1 1 1 H32 H 1 2.685 ? ? 4 ? ? ? H32 ? bmse000628 1 31 1 1 1 H33 H 1 2.220 ? ? 4 ? ? ? H33 ? bmse000628 1 32 1 1 1 H34 H 1 0.758 ? ? 1 ? ? ? H34 ? bmse000628 1 33 1 1 1 H35 H 1 0.758 ? ? 1 ? ? ? H35 ? bmse000628 1 34 1 1 1 H36 H 1 0.758 ? ? 1 ? ? ? H36 ? bmse000628 1 35 1 1 1 H37 H 1 1.032 ? ? 1 ? ? ? H37 ? bmse000628 1 36 1 1 1 H38 H 1 1.032 ? ? 1 ? ? ? H38 ? bmse000628 1 37 1 1 1 H39 H 1 1.032 ? ? 1 ? ? ? H39 ? bmse000628 1 38 1 1 1 H40 H 1 1.032 ? ? 1 ? ? ? H40 ? bmse000628 1 39 1 1 1 H41 H 1 1.032 ? ? 1 ? ? ? H41 ? bmse000628 1 40 1 1 1 H42 H 1 1.032 ? ? 1 ? ? ? H42 ? bmse000628 1 41 1 1 1 H43 H 1 7.066 ? ? 1 ? ? ? H43 ? bmse000628 1 42 1 1 1 H44 H 1 7.066 ? ? 1 ? ? ? H44 ? bmse000628 1 43 1 1 1 H45 H 1 7.271 ? ? 1 ? ? ? H45 ? bmse000628 1 44 1 1 1 H46 H 1 7.271 ? ? 1 ? ? ? H46 ? bmse000628 1 45 1 1 1 H47 H 1 1.256 ? ? 1 ? ? ? H47 ? bmse000628 1 46 1 1 1 H48 H 1 1.256 ? ? 1 ? ? ? H48 ? bmse000628 1 47 1 1 1 H49 H 1 1.256 ? ? 1 ? ? ? H49 ? bmse000628 1 48 1 1 1 H50 H 1 1.256 ? ? 1 ? ? ? H50 ? bmse000628 1 49 1 1 1 H51 H 1 1.256 ? ? 1 ? ? ? H51 ? bmse000628 1 50 1 1 1 H52 H 1 1.256 ? ? 1 ? ? ? H52 ? bmse000628 1 51 1 1 1 H53 H 1 1.256 ? ? 1 ? ? ? H53 ? bmse000628 1 52 1 1 1 H54 H 1 1.256 ? ? 1 ? ? ? H54 ? bmse000628 1 53 1 1 1 H55 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_ 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000628 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Intensity_val_err _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.Chem_shift_val_err _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 7.271 ? ? ? 1 1 1 H45 ? bmse000628 1 1 1 ? ? 7.271 ? ? ? 1 1 1 H46 ? bmse000628 1 2 1 ? ? 7.066 ? ? ? 1 1 1 H43 ? bmse000628 1 2 1 ? ? 7.066 ? ? ? 1 1 1 H44 ? bmse000628 1 3 1 ? ? 3.539 ? ? ? 1 1 1 H30 ? bmse000628 1 3 1 ? ? 3.539 ? ? ? 1 1 1 H31 ? bmse000628 1 4 1 ? ? 2.685 ? ? ? 1 1 1 H26 ? bmse000628 1 4 1 ? ? 2.685 ? ? ? 1 1 1 H27 ? bmse000628 1 4 1 ? ? 2.685 ? ? ? 1 1 1 H28 ? bmse000628 1 4 1 ? ? 2.685 ? ? ? 1 1 1 H29 ? bmse000628 1 4 1 ? ? 2.685 ? ? ? 1 1 1 H32 ? bmse000628 1 4 1 ? ? 2.685 ? ? ? 1 1 1 H33 ? bmse000628 1 5 1 ? ? 2.220 ? ? ? 1 1 1 H32 ? bmse000628 1 5 1 ? ? 2.220 ? ? ? 1 1 1 H33 ? bmse000628 1 6 1 ? ? 2.067 ? ? ? 1 1 1 H23 ? bmse000628 1 6 1 ? ? 2.067 ? ? ? 1 1 1 H24 ? bmse000628 1 7 1 ? ? 1.935 ? ? ? 1 1 1 H25 ? bmse000628 1 8 1 ? ? 1.530 ? ? ? 1 1 1 H26 ? bmse000628 1 8 1 ? ? 1.530 ? ? ? 1 1 1 H27 ? bmse000628 1 8 1 ? ? 1.530 ? ? ? 1 1 1 H28 ? bmse000628 1 8 1 ? ? 1.530 ? ? ? 1 1 1 H29 ? bmse000628 1 9 1 ? ? 1.256 ? ? ? 1 1 1 H47 ? bmse000628 1 9 1 ? ? 1.256 ? ? ? 1 1 1 H48 ? bmse000628 1 9 1 ? ? 1.256 ? ? ? 1 1 1 H49 ? bmse000628 1 9 1 ? ? 1.256 ? ? ? 1 1 1 H50 ? bmse000628 1 9 1 ? ? 1.256 ? ? ? 1 1 1 H51 ? bmse000628 1 9 1 ? ? 1.256 ? ? ? 1 1 1 H52 ? bmse000628 1 9 1 ? ? 1.256 ? ? ? 1 1 1 H53 ? bmse000628 1 9 1 ? ? 1.256 ? ? ? 1 1 1 H54 ? bmse000628 1 9 1 ? ? 1.256 ? ? ? 1 1 1 H55 ? bmse000628 1 10 1 ? ? 1.032 ? ? ? 1 1 1 H37 ? bmse000628 1 10 1 ? ? 1.032 ? ? ? 1 1 1 H38 ? bmse000628 1 10 1 ? ? 1.032 ? ? ? 1 1 1 H39 ? bmse000628 1 10 1 ? ? 1.032 ? ? ? 1 1 1 H40 ? bmse000628 1 10 1 ? ? 1.032 ? ? ? 1 1 1 H41 ? bmse000628 1 10 1 ? ? 1.032 ? ? ? 1 1 1 H42 ? bmse000628 1 11 1 ? ? 0.758 ? ? ? 1 1 1 H34 ? bmse000628 1 11 1 ? ? 0.758 ? ? ? 1 1 1 H35 ? bmse000628 1 11 1 ? ? 0.758 ? ? ? 1 1 1 H36 ? bmse000628 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _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.Intensity_val_err _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.Chem_shift_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000628 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 C15 ? bmse000628 2 2 1 ? ? 138.006 ? ? ? 1 1 1 C13 ? bmse000628 2 3 1 ? ? 129.171 ? ? ? 1 1 1 C16 ? bmse000628 2 3 1 ? ? 129.171 ? ? ? 1 1 1 C17 ? bmse000628 2 4 1 ? ? 125.203 ? ? ? 1 1 1 C18 ? bmse000628 2 4 1 ? ? 125.203 ? ? ? 1 1 1 C19 ? bmse000628 2 5 1 ? ? 71.495 ? ? ? 1 1 1 C7 ? bmse000628 2 5 1 ? ? 71.495 ? ? ? 1 1 1 C8 ? bmse000628 2 6 1 ? ? 64.878 ? ? ? 1 1 1 C3 ? bmse000628 2 7 1 ? ? 60.174 ? ? ? 1 1 1 C5 ? bmse000628 2 7 1 ? ? 60.174 ? ? ? 1 1 1 C6 ? bmse000628 2 8 1 ? ? 59.886 ? ? ? 1 1 1 C5 ? bmse000628 2 8 1 ? ? 59.886 ? ? ? 1 1 1 C6 ? bmse000628 2 9 1 ? ? 34.493 ? ? ? 1 1 1 C14 ? bmse000628 2 10 1 ? ? 31.845 ? ? ? 1 1 1 C4 ? bmse000628 2 11 1 ? ? 31.694 ? ? ? 1 1 1 C20 ? bmse000628 2 11 1 ? ? 31.694 ? ? ? 1 1 1 C21 ? bmse000628 2 11 1 ? ? 31.694 ? ? ? 1 1 1 C22 ? bmse000628 2 12 1 ? ? 19.478 ? ? ? 1 1 1 C11 ? bmse000628 2 12 1 ? ? 19.478 ? ? ? 1 1 1 C12 ? bmse000628 2 13 1 ? ? 18.258 ? ? ? 1 1 1 C10 ? bmse000628 2 14 1 ? ? 40.494 ? ? ? 1 1 1 C9 "peak mostly buried in solvent" bmse000628 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _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.Intensity_val_err _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.Chem_shift_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000628 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 129.174 ? ? ? 1 1 1 C16 ? bmse000628 3 1 1 ? ? 129.174 ? ? ? 1 1 1 C17 ? bmse000628 3 2 1 ? ? 125.196 ? ? ? 1 1 1 C18 ? bmse000628 3 2 1 ? ? 125.196 ? ? ? 1 1 1 C19 ? bmse000628 3 3 1 ? ? 71.497 ? ? ? 1 1 1 C8 ? bmse000628 3 3 1 ? ? 71.497 ? ? ? 1 1 1 C7 ? bmse000628 3 4 1 ? ? 31.846 ? ? ? 1 1 1 C4 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000628 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 129.174 ? ? ? 1 1 1 C16 ? bmse000628 4 1 1 ? ? 129.174 ? ? ? 1 1 1 C17 ? bmse000628 4 2 1 ? ? 125.196 ? ? ? 1 1 1 C18 ? bmse000628 4 2 1 ? ? 125.196 ? ? ? 1 1 1 C19 ? bmse000628 4 3 1 ? ? 71.497 ? ? ? 1 1 1 C8 ? bmse000628 4 3 1 ? ? 71.497 ? ? ? 1 1 1 C7 ? bmse000628 4 4 1 ? ? 64.877 ? ? ? 1 1 1 C3 ? bmse000628 4 5 1 ? ? 60.175 ? ? ? 1 1 1 C5 ? bmse000628 4 5 1 ? ? 60.175 ? ? ? 1 1 1 C6 ? bmse000628 4 6 1 ? ? 59.887 ? ? ? 1 1 1 C5 ? bmse000628 4 6 1 ? ? 59.887 ? ? ? 1 1 1 C6 ? bmse000628 4 7 1 ? ? 40.526 ? ? ? 1 1 1 C9 ? bmse000628 4 8 1 ? ? 31.846 ? ? ? 1 1 1 C4 ? bmse000628 4 9 1 ? ? 31.692 ? ? ? 1 1 1 C20 ? bmse000628 4 9 1 ? ? 31.692 ? ? ? 1 1 1 C21 ? bmse000628 4 9 1 ? ? 31.692 ? ? ? 1 1 1 C22 ? bmse000628 4 10 1 ? ? 19.477 ? ? ? 1 1 1 C11 ? bmse000628 4 10 1 ? ? 19.477 ? ? ? 1 1 1 C12 ? bmse000628 4 11 1 ? ? 18.261 ? ? ? 1 1 1 C10 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 H43 ? bmse000628 5 1 1 ? ? 7.067 ? ? ? 1 1 1 H44 ? bmse000628 5 1 2 ? ? 128.787 ? ? ? 1 1 1 C16 ? bmse000628 5 1 2 ? ? 128.787 ? ? ? 1 1 1 C17 ? bmse000628 5 2 1 ? ? 7.271 ? ? ? 1 1 1 H45 ? bmse000628 5 2 1 ? ? 7.271 ? ? ? 1 1 1 H46 ? bmse000628 5 2 2 ? ? 124.557 ? ? ? 1 1 1 C18 "Long range coupling with peak(s) to c16, 17" bmse000628 5 2 2 ? ? 124.557 ? ? ? 1 1 1 C19 "Long range coupling with peak(s) to c16, 17" bmse000628 5 3 1 ? ? 3.539 ? ? ? 1 1 1 H30 ? bmse000628 5 3 1 ? ? 3.539 ? ? ? 1 1 1 H31 ? bmse000628 5 3 2 ? ? 71.372 ? ? ? 1 1 1 C7 "Long range coupling with peak(s) to c11, 12, 5, 6" bmse000628 5 3 2 ? ? 71.372 ? ? ? 1 1 1 C8 "Long range coupling with peak(s) to c11, 12, 5, 6" bmse000628 5 4 1 ? ? 2.067 ? ? ? 1 1 1 H23 ? bmse000628 5 4 1 ? ? 2.067 ? ? ? 1 1 1 H24 ? bmse000628 5 4 2 ? ? 64.346 ? ? ? 1 1 1 C3 ? bmse000628 5 5 1 ? ? 2.693 ? ? ? 1 1 1 H26 ? bmse000628 5 5 1 ? ? 2.693 ? ? ? 1 1 1 H27 ? bmse000628 5 5 1 ? ? 2.693 ? ? ? 1 1 1 H28 ? bmse000628 5 5 1 ? ? 2.693 ? ? ? 1 1 1 H29 ? bmse000628 5 5 2 ? ? 59.659 ? ? ? 1 1 1 C5 ? bmse000628 5 5 2 ? ? 59.659 ? ? ? 1 1 1 C6 ? bmse000628 5 6 1 ? ? 1.533 ? ? ? 1 1 1 H26 ? bmse000628 5 6 1 ? ? 1.533 ? ? ? 1 1 1 H27 ? bmse000628 5 6 1 ? ? 1.533 ? ? ? 1 1 1 H28 ? bmse000628 5 6 1 ? ? 1.533 ? ? ? 1 1 1 H29 ? bmse000628 5 6 2 ? ? 59.659 ? ? ? 1 1 1 C5 ? bmse000628 5 6 2 ? ? 59.659 ? ? ? 1 1 1 C6 ? bmse000628 5 7 1 ? ? 2.688 ? ? ? 1 1 1 H32 ? bmse000628 5 7 1 ? ? 2.688 ? ? ? 1 1 1 H33 ? bmse000628 5 7 2 ? ? 40.212 ? ? ? 1 1 1 C9 ? bmse000628 5 8 1 ? ? 2.224 ? ? ? 1 1 1 H32 ? bmse000628 5 8 1 ? ? 2.224 ? ? ? 1 1 1 H33 ? bmse000628 5 8 2 ? ? 40.212 ? ? ? 1 1 1 C9 ? bmse000628 5 9 1 ? ? 1.937 ? ? ? 1 1 1 H25 ? bmse000628 5 9 2 ? ? 31.546 ? ? ? 1 1 1 C4 "Long range coupling with peak(s) to c10, 3, 9" bmse000628 5 10 1 ? ? 1.257 ? ? ? 1 1 1 H47 ? bmse000628 5 10 1 ? ? 1.257 ? ? ? 1 1 1 H48 ? bmse000628 5 10 1 ? ? 1.257 ? ? ? 1 1 1 H49 ? bmse000628 5 10 1 ? ? 1.257 ? ? ? 1 1 1 H50 ? bmse000628 5 10 1 ? ? 1.257 ? ? ? 1 1 1 H51 ? bmse000628 5 10 1 ? ? 1.257 ? ? ? 1 1 1 H52 ? bmse000628 5 10 1 ? ? 1.257 ? ? ? 1 1 1 H53 ? bmse000628 5 10 1 ? ? 1.257 ? ? ? 1 1 1 H54 ? bmse000628 5 10 1 ? ? 1.257 ? ? ? 1 1 1 H55 ? bmse000628 5 10 2 ? ? 31.453 ? ? ? 1 1 1 C20 ? bmse000628 5 10 2 ? ? 31.453 ? ? ? 1 1 1 C21 ? bmse000628 5 10 2 ? ? 31.453 ? ? ? 1 1 1 C22 ? bmse000628 5 11 1 ? ? 1.029 ? ? ? 1 1 1 H37 ? bmse000628 5 11 1 ? ? 1.029 ? ? ? 1 1 1 H38 ? bmse000628 5 11 1 ? ? 1.029 ? ? ? 1 1 1 H39 ? bmse000628 5 11 1 ? ? 1.029 ? ? ? 1 1 1 H40 ? bmse000628 5 11 1 ? ? 1.029 ? ? ? 1 1 1 H41 ? bmse000628 5 11 1 ? ? 1.029 ? ? ? 1 1 1 H42 ? bmse000628 5 11 2 ? ? 19.047 ? ? ? 1 1 1 C11 ? bmse000628 5 11 2 ? ? 19.047 ? ? ? 1 1 1 C12 ? bmse000628 5 12 1 ? ? 0.760 ? ? ? 1 1 1 H34 ? bmse000628 5 12 1 ? ? 0.760 ? ? ? 1 1 1 H35 ? bmse000628 5 12 1 ? ? 0.760 ? ? ? 1 1 1 H36 ? bmse000628 5 12 2 ? ? 18.050 ? ? ? 1 1 1 C10 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 1.256 ? ? ? 1 1 1 H47 ? bmse000628 6 1 1 ? ? 1.256 ? ? ? 1 1 1 H48 ? bmse000628 6 1 1 ? ? 1.256 ? ? ? 1 1 1 H49 ? bmse000628 6 1 1 ? ? 1.256 ? ? ? 1 1 1 H50 ? bmse000628 6 1 1 ? ? 1.256 ? ? ? 1 1 1 H51 ? bmse000628 6 1 1 ? ? 1.256 ? ? ? 1 1 1 H52 ? bmse000628 6 1 1 ? ? 1.256 ? ? ? 1 1 1 H53 ? bmse000628 6 1 1 ? ? 1.256 ? ? ? 1 1 1 H54 ? bmse000628 6 1 1 ? ? 1.256 ? ? ? 1 1 1 H55 ? bmse000628 6 1 2 ? ? 125.097 ? ? ? 1 1 1 C18 ? bmse000628 6 1 2 ? ? 125.097 ? ? ? 1 1 1 C19 ? bmse000628 6 2 1 ? ? 1.256 ? ? ? 1 1 1 H47 ? bmse000628 6 2 1 ? ? 1.256 ? ? ? 1 1 1 H48 ? bmse000628 6 2 1 ? ? 1.256 ? ? ? 1 1 1 H49 ? bmse000628 6 2 1 ? ? 1.256 ? ? ? 1 1 1 H50 ? bmse000628 6 2 1 ? ? 1.256 ? ? ? 1 1 1 H51 ? bmse000628 6 2 1 ? ? 1.256 ? ? ? 1 1 1 H52 ? bmse000628 6 2 1 ? ? 1.256 ? ? ? 1 1 1 H53 ? bmse000628 6 2 1 ? ? 1.256 ? ? ? 1 1 1 H54 ? bmse000628 6 2 1 ? ? 1.256 ? ? ? 1 1 1 H55 ? bmse000628 6 2 2 ? ? 14.687 ? ? ? 1 1 1 C15 ? bmse000628 6 3 1 ? ? 0.764 ? ? ? 1 1 1 H34 ? bmse000628 6 3 1 ? ? 0.764 ? ? ? 1 1 1 H35 ? bmse000628 6 3 1 ? ? 0.764 ? ? ? 1 1 1 H36 ? bmse000628 6 3 2 ? ? 40.511 ? ? ? 1 1 1 C9 ? bmse000628 6 stop_ save_