data_bmse000835 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000835 _Entry.Title Atrazine _Entry.Version_type update _Entry.Submission_date 2011-10-28 _Entry.Accession_date 2011-10-28 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-10-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name Atrazine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? ? bmse000835 2 Mark Anderson ? E. ? bmse000835 3 John Markley ? L. ? bmse000835 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "National Magnetic Facility at Madison" NMRFAM bmse000835 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000835 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000835 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 31 bmse000835 "1H chemical shifts" 12 bmse000835 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-10-28 2011-10-28 original BMRB "Original spectra from MMC" bmse000835 2 2011-11-03 2011-11-03 update BMRB "Added HSQC with short sweep widths to experiment list" bmse000835 3 2011-11-03 2011-11-03 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000835 4 2011-12-08 2011-12-08 update BMRB ; Changing chemcomp name from 2-chloro-4-ethylamino-6-isopropylamino-S-triazine for database consistency ; bmse000835 5 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000835 6 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse000835 7 2012-01-19 2012-01-19 update BMRB "removed existing spectral peaks" bmse000835 8 2012-01-19 2012-01-19 update BMRB "Updating or adding transitions and assignments - again" bmse000835 9 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000835 10 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 126596875 to database loop" bmse000835 11 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000835 12 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000835 13 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000835 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000835 _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. ? bmse000835 1 2 T. Barrett T. ? ? bmse000835 1 3 D. Benson D. A. ? bmse000835 1 4 S. Bryant S. H. ? bmse000835 1 5 K. Canese K. ? ? bmse000835 1 6 V. Chetvenin V. ? ? bmse000835 1 7 D. Church D. M. ? bmse000835 1 8 M. DiCuccio M. ? ? bmse000835 1 9 R. Edgar R. ? ? bmse000835 1 10 S. Federhen S. ? ? bmse000835 1 11 L. Geer L. Y. ? bmse000835 1 12 W. Helmberg W. ? ? bmse000835 1 13 Y. Kapustin Y. ? ? bmse000835 1 14 D. Kenton D. L. ? bmse000835 1 15 O. Khovayko O. ? ? bmse000835 1 16 D. Lipman D. J. ? bmse000835 1 17 T. Madden T. L. ? bmse000835 1 18 D. Maglott D. R. ? bmse000835 1 19 J. Ostell J. ? ? bmse000835 1 20 K. Pruitt K. D. ? bmse000835 1 21 G. Schuler G. D. ? bmse000835 1 22 L. Schriml L. M. ? bmse000835 1 23 E. Sequeira E. ? ? bmse000835 1 24 S. Sherry S. T. ? bmse000835 1 25 K. Sirotkin K. ? ? bmse000835 1 26 A. Souvorov A. ? ? bmse000835 1 27 G. Starchenko G. ? ? bmse000835 1 28 T. Suzek T. O. ? bmse000835 1 29 R. Tatusov R. ? ? bmse000835 1 30 T. Tatusova T. A. ? bmse000835 1 31 L. Bagner L. ? ? bmse000835 1 32 E. Yaschenko E. ? ? bmse000835 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000835 _Assembly.ID 1 _Assembly.Name Atrazine _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 2-chloro-4-ethylamino-6-isopropylamino-S-triazine 1 $2-chloro-4-ethylamino-6-isopropylamino-S-triazine yes native no no ? ? ? bmse000835 1 stop_ save_ save_2-chloro-4-ethylamino-6-isopropylamino-S-triazine _Entity.Sf_category entity _Entity.Sf_framecode 2-chloro-4-ethylamino-6-isopropylamino-S-triazine _Entity.Entry_ID bmse000835 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 2-chloro-4-ethylamino-6-isopropylamino-S-triazine _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 bmse000835 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 bmse000835 _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 $2-chloro-4-ethylamino-6-isopropylamino-S-triazine . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000835 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 bmse000835 _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 $2-chloro-4-ethylamino-6-isopropylamino-S-triazine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000835 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000835 _Chem_comp.ID 1 _Chem_comp.Name Atrazine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000835 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) ; _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 'C8 H14 N5 Cl' _Chem_comp.Formula_weight 215.68326 _Chem_comp.Formula_mono_iso_wt_nat 215.0937731854 _Chem_comp.Formula_mono_iso_wt_13C 223.1206118878 _Chem_comp.Formula_mono_iso_wt_15N 220.0789476514 _Chem_comp.Formula_mono_iso_wt_13C_15N 228.1057863538 _Chem_comp.Image_file_name standards/Atrazine/lit/2256.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/Atrazine/lit/2256.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 Atrazin synonym bmse000835 1 2-chloro-4-ethylamino-6-isopropylamino-s-triazine synonym bmse000835 1 2-chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine synonym bmse000835 1 "s-Triazine, 2-chloro-4-(ethylamino)-6-(isopropylamino)-" synonym bmse000835 1 Atazinax synonym bmse000835 1 "s-Triazine, 2-chloro-4-ethylamino-6-isopropylamino-" synonym bmse000835 1 Fenamin synonym bmse000835 1 "Ceasin 50" synonym bmse000835 1 "Primatol A" synonym bmse000835 1 Griffex synonym bmse000835 1 Atranex synonym bmse000835 1 "Aatram 20G" synonym bmse000835 1 "Vectal SC" synonym bmse000835 1 Radizin synonym bmse000835 1 Cekuzina-T synonym bmse000835 1 Fenamine synonym bmse000835 1 Vectal synonym bmse000835 1 Crisazine synonym bmse000835 1 "Triazine A 1294" synonym bmse000835 1 ATZ synonym bmse000835 1 Gesaprim synonym bmse000835 1 "6-Chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine" synonym bmse000835 1 Strazine synonym bmse000835 1 "Shell atrazine herbicide" synonym bmse000835 1 "2-Aethylamino-4-isopropylamino-6-chlor-1,3,5-triazin [German]" synonym bmse000835 1 "Atrazine [ANSI:BSI:ISO]" synonym bmse000835 1 1-Chloro-3-ethylamino-5-isopropylamino-s-triazine synonym bmse000835 1 Radazin synonym bmse000835 1 Atrataf synonym bmse000835 1 Atratol synonym bmse000835 1 Aatrex synonym bmse000835 1 "Aatrex 4L" synonym bmse000835 1 "6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine" synonym bmse000835 1 Pitezin synonym bmse000835 1 Atrazine synonym bmse000835 1 2-ethylamino-4-isopropylamino-6-chloro-s-triazine synonym bmse000835 1 "Atratol A" synonym bmse000835 1 Zeazin synonym bmse000835 1 Crisatrina synonym bmse000835 1 "1,3,5-Triazine-2,4-diamine, 6-chloro-N2-ethyl-N4-(1-methylethyl)-" synonym bmse000835 1 Primaze synonym bmse000835 1 Gesoprim synonym bmse000835 1 Herbatoxol synonym bmse000835 1 AI3-28244 synonym bmse000835 1 "Aktinit PK" synonym bmse000835 1 Fenatrol synonym bmse000835 1 "1,3,5-Triazine-2,4-diamine, 6-chloro-N-ethyl-N'-(1-methylethyl)-" synonym bmse000835 1 "Aatrex nine-O" synonym bmse000835 1 "2-Aethylamino-4-chlor-6-isopropylamino-1,3,5-triazin [German]" synonym bmse000835 1 atrazine synonym bmse000835 1 "6-chloro-N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine" synonym bmse000835 1 "A 361" synonym bmse000835 1 Zeopos synonym bmse000835 1 2-Chloro-4-(2-propylamino)-6-ethylamino-s-triazine synonym bmse000835 1 "Weedex A" synonym bmse000835 1 1-Chloro-3-ethylamino-5-isopropylamino-2,4,6-triazine synonym bmse000835 1 Wonuk synonym bmse000835 1 "Actinite PK" synonym bmse000835 1 2-Chloro-4-ethylamino-6-isopropylamino-s-triazine synonym bmse000835 1 Hungazin synonym bmse000835 1 Akticon synonym bmse000835 1 Zeazine synonym bmse000835 1 Zeapos synonym bmse000835 1 Cyazin synonym bmse000835 1 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO-1,3,5-TRIAZINE synonym bmse000835 1 Argezin synonym bmse000835 1 Candex synonym bmse000835 1 "Farmco atrazine" synonym bmse000835 1 Aneldazin synonym bmse000835 1 2-Aethylamino-4-chlor-6-isopropylamino-1,3,5-triazin synonym bmse000835 1 6-Chloro-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine synonym bmse000835 1 Oleogesaprim synonym bmse000835 1 "1,3,5-Triazine-2,4-diamine, 6-chloro-N-ethyl-N'-(1-methylethyl)- (9CI)" synonym bmse000835 1 2-Aethylamino-4-isopropylamino-6-chlor-1,3,5-triazin synonym bmse000835 1 Primatol synonym bmse000835 1 "Aktikon PK" synonym bmse000835 1 "6-chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine" synonym bmse000835 1 "Aktinit A" synonym bmse000835 1 2-Chloro-4-ethylamineisopropylamine-s-triazine synonym bmse000835 1 Azoprim synonym bmse000835 1 Chromozin synonym bmse000835 1 Atrex synonym bmse000835 1 Gesaprin synonym bmse000835 1 Inakor synonym bmse000835 1 2-Chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine synonym bmse000835 1 Atred synonym bmse000835 1 2-chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine synonym bmse000835 1 2-Ethylamino-4-isopropylamino-6-chloro-s-triazine synonym bmse000835 1 Aktikon synonym bmse000835 1 Aatram synonym bmse000835 1 Atrasine synonym bmse000835 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 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine PUBCHEM_IUPAC_NAME bmse000835 1 [4-chloro-6-(ethylamino)-s-triazin-2-yl]-isopropyl-amine PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000835 1 6-chloro-N4-ethyl-N2-isopropyl-1,3,5-triazine-2,4-diamine PUBCHEM_IUPAC_OPENEYE_NAME bmse000835 1 6-chloro-N4-ethyl-N2-propan-2-yl-1,3,5-triazine-2,4-diamine PUBCHEM_IUPAC_CAS_NAME bmse000835 1 6-chloranyl-N4-ethyl-N2-propan-2-yl-1,3,5-triazine-2,4-diamine PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000835 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCNC1=NC(=NC(=N1)Cl)NC(C)C bmse000835 1 isomeric CCNC1=NC(=NC(=N1)Cl)NC(C)C bmse000835 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 Cl1 Cl ? ? ? ? 5.4641 1.8100 bmse000835 1 N2 N ? ? ? ? 3.7320 -1.1900 bmse000835 1 N3 N ? ? ? ? 7.1962 -1.1900 bmse000835 1 N4 N ? ? ? ? 5.4641 -1.1900 bmse000835 1 N5 N ? ? ? ? 4.5981 0.3100 bmse000835 1 N6 N ? ? ? ? 6.3301 0.3100 bmse000835 1 C7 C ? ? ? ? 2.8660 -0.6900 bmse000835 1 C8 C ? ? ? ? 2.0000 -1.1900 bmse000835 1 C9 C ? ? ? ? 2.8660 0.3100 bmse000835 1 C10 C ? ? ? ? 4.5981 -0.6900 bmse000835 1 C11 C ? ? ? ? 8.0622 -0.6900 bmse000835 1 C12 C ? ? ? ? 6.3301 -0.6900 bmse000835 1 C13 C ? ? ? ? 8.9282 -1.1900 bmse000835 1 C14 C ? ? ? ? 5.4641 0.8100 bmse000835 1 H15 H ? ? ? ? 3.4030 -0.3800 bmse000835 1 H16 H ? ? ? ? 3.7320 -1.8100 bmse000835 1 H17 H ? ? ? ? 1.6900 -0.6531 bmse000835 1 H18 H ? ? ? ? 1.4631 -1.5000 bmse000835 1 H19 H ? ? ? ? 2.3100 -1.7269 bmse000835 1 H20 H ? ? ? ? 3.4860 0.3100 bmse000835 1 H21 H ? ? ? ? 2.8660 0.9300 bmse000835 1 H22 H ? ? ? ? 2.2460 0.3100 bmse000835 1 H23 H ? ? ? ? 8.4607 -0.2151 bmse000835 1 H24 H ? ? ? ? 7.6636 -0.2151 bmse000835 1 H25 H ? ? ? ? 7.1962 -1.8100 bmse000835 1 H26 H ? ? ? ? 8.6182 -1.7269 bmse000835 1 H27 H ? ? ? ? 9.4651 -1.5000 bmse000835 1 H28 H ? ? ? ? 9.2382 -0.6531 bmse000835 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID Cl1 Cl1 ? bmse000835 1 N2 N2 ? bmse000835 1 N3 N3 ? bmse000835 1 N4 N4 ? bmse000835 1 N5 N5 ? bmse000835 1 N6 N6 ? bmse000835 1 C7 C7 ? bmse000835 1 C8 C8 ? bmse000835 1 C9 C9 ? bmse000835 1 C10 C10 ? bmse000835 1 C11 C11 ? bmse000835 1 C12 C12 ? bmse000835 1 C13 C13 ? bmse000835 1 C14 C14 ? bmse000835 1 H15 H15 ? bmse000835 1 H16 H16 ? bmse000835 1 H17 H17 ? bmse000835 1 H18 H18 ? bmse000835 1 H19 H19 ? bmse000835 1 H20 H20 ? bmse000835 1 H21 H21 ? bmse000835 1 H22 H22 ? bmse000835 1 H23 H23 ? bmse000835 1 H24 H24 ? bmse000835 1 H25 H25 ? bmse000835 1 H26 H26 ? bmse000835 1 H27 H27 ? bmse000835 1 H28 H28 ? bmse000835 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 Cl1 C14 ? bmse000835 1 2 covalent SING N2 C7 ? bmse000835 1 3 covalent SING N2 C10 ? bmse000835 1 4 covalent SING N2 H16 ? bmse000835 1 5 covalent SING N3 C11 ? bmse000835 1 6 covalent SING N3 C12 ? bmse000835 1 7 covalent SING N3 H25 ? bmse000835 1 8 covalent SING N4 C10 ? bmse000835 1 9 covalent DOUB N4 C12 ? bmse000835 1 10 covalent DOUB N5 C10 ? bmse000835 1 11 covalent SING N5 C14 ? bmse000835 1 12 covalent SING N6 C12 ? bmse000835 1 13 covalent DOUB N6 C14 ? bmse000835 1 14 covalent SING C7 C8 ? bmse000835 1 15 covalent SING C7 C9 ? bmse000835 1 16 covalent SING C7 H15 ? bmse000835 1 17 covalent SING C8 H17 ? bmse000835 1 18 covalent SING C8 H18 ? bmse000835 1 19 covalent SING C8 H19 ? bmse000835 1 20 covalent SING C9 H20 ? bmse000835 1 21 covalent SING C9 H21 ? bmse000835 1 22 covalent SING C9 H22 ? bmse000835 1 23 covalent SING C11 C13 ? bmse000835 1 24 covalent SING C11 H23 ? bmse000835 1 25 covalent SING C11 H24 ? bmse000835 1 26 covalent SING C13 H26 ? bmse000835 1 27 covalent SING C13 H27 ? bmse000835 1 28 covalent SING C13 H28 ? bmse000835 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 126596875 sid ? Atrazine ? "matching entry" ? bmse000835 1 yes PubChem 2256 cid ? Atrazine ? "matching entry" ? bmse000835 1 yes CAS 1912-24-9 ? ? Atrazine ? "matching entry" ? bmse000835 1 yes MMCD cq_03731 ? ? Atrazine ? "matching entry" ? bmse000835 1 no PubChem 8145077 sid ? Atrazine ? "matching entry" ? bmse000835 1 no PubChem 159228 sid ? Atrazine ? "matching entry" ? bmse000835 1 no PubChem 836358 sid ? Atrazine ? "matching entry" ? bmse000835 1 no PubChem 8780 sid ? Atrazine ? "matching entry" ? bmse000835 1 no PubChem 12125221 sid ? Atrazine ? "matching entry" ? bmse000835 1 no PubChem 10512026 sid ? Atrazine ? "matching entry" ? bmse000835 1 no PubChem 24868787 sid ? Atrazine ? "matching entry" ? bmse000835 1 no PubChem 103179043 sid ? Atrazine ? "matching entry" ? bmse000835 1 no "CAS Registry" 69771-31-9 "registry number" ? Atrazine ? "matching entry" ? bmse000835 1 no "CAS Registry" 12797-72-7 "registry number" ? Atrazine ? "matching entry" ? bmse000835 1 no "CAS Registry" 11121-31-6 "registry number" ? Atrazine ? "matching entry" ? bmse000835 1 no "CAS Registry" 39400-72-1 "registry number" ? Atrazine ? "matching entry" ? bmse000835 1 no "CAS Registry" 1912-24-9 "registry number" ? Atrazine ? "matching entry" ? bmse000835 1 no "CAS Registry" 93616-39-8 "registry number" ? Atrazine ? "matching entry" ? bmse000835 1 no "CAS Registry" 12040-45-8 "registry number" ? Atrazine ? "matching entry" ? bmse000835 1 no Sigma-Aldrich 45330_RIEDEL ? ? Atrazine ? "matching entry" ? bmse000835 1 no "EPA Pesticide Chemical Code" 080803 ? ? Atrazine ? "matching entry" ? bmse000835 1 no ChEBI CHEBI:15930 ? ? Atrazine ? "matching entry" ? bmse000835 1 no HSDB 413 ? ? Atrazine ? "matching entry" ? bmse000835 1 no ZINC ZINC03078958 ? ? Atrazine ? "matching entry" ? bmse000835 1 no ChemIDplus 001912249 ? ? Atrazine ? "matching entry" ? bmse000835 1 no "Caswell No." 063 ? ? Atrazine ? "matching entry" ? bmse000835 1 no ChEMBL CHEMBL15063 ? ? Atrazine ? "matching entry" ? bmse000835 1 no MMDB 9738.12 ? ? Atrazine ? "matching entry" ? bmse000835 1 no EINECS 217-617-8 ? ? Atrazine ? "matching entry" ? bmse000835 1 no KEGG C06551 "compound ID" ? Atrazine ? "matching entry" ? bmse000835 1 no CCRIS 1025 ? ? Atrazine ? "matching entry" ? bmse000835 1 no "NIST Chemistry WebBook" 2968524498 ? ? Atrazine ? "matching entry" ? bmse000835 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 bmse000835 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000835 _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 2-chloro-4-ethylamino-6-isopropylamino-S-triazine "natural abundance" 1 $2-chloro-4-ethylamino-6-isopropylamino-S-triazine ? Solute 100 ? ? mM ? Aldrich 2-chloro-4-ethylamino-6-isopropylamino-S-triazine ? bmse000835 1 2 DMSO "100% deuterated" ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000835 1 3 TMS ? ? ? ? Reference 0.05 ? ? mM ? ? ? ? bmse000835 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000835 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 2-chloro-4-ethylamino-6-isopropylamino-S-triazine "natural abundance" 1 $2-chloro-4-ethylamino-6-isopropylamino-S-triazine ? Solute 0.5 ? ? mM ? Aldrich 2-chloro-4-ethylamino-6-isopropylamino-S-triazine ? bmse000835 2 2 DMSO "100% deuterated" ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000835 2 3 TMS ? ? ? ? Reference 0.00025 ? ? mM ? ? ? ? bmse000835 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000835 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 2-chloro-4-ethylamino-6-isopropylamino-S-triazine "natural abundance" 1 $2-chloro-4-ethylamino-6-isopropylamino-S-triazine ? Solute 2.0 ? ? mM ? Aldrich 2-chloro-4-ethylamino-6-isopropylamino-S-triazine ? bmse000835 3 2 DMSO "100% deuterated" ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000835 3 3 TMS ? ? ? ? Reference 0.001 ? ? mM ? ? ? ? bmse000835 3 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000835 _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 bmse000835 1 temperature 298 ? K bmse000835 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000835 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000835 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000835 1 Processing bmse000835 1 "Data analysis" bmse000835 1 "Peak picking" bmse000835 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000835 _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 bmse000835 _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, 0.5 mM" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000835 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000835 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000835 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000835 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000835 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000835 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000835 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000835 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000835 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000835 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000835 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/Atrazine/nmr/bmse000835/1H.5/ "Time-domain (raw spectral data)" ? bmse000835 1 1 standards/Atrazine/nmr/bmse000835/spectra_png/1H.5/00.png "Spectral image" ? bmse000835 1 1 standards/Atrazine/nmr/bmse000835/spectra_png/1H.5/01.png "Spectral image" ? bmse000835 1 1 standards/Atrazine/nmr/bmse000835/spectra_png/1H.5/02.png "Spectral image" ? bmse000835 1 1 standards/Atrazine/nmr/bmse000835/spectra_png/1H.5/03.png "Spectral image" ? bmse000835 1 2 standards/Atrazine/nmr/bmse000835/1H_2/ "Time-domain (raw spectral data)" ? bmse000835 1 2 standards/Atrazine/nmr/bmse000835/spectra_png/1H_2/00.png "Spectral image" ? bmse000835 1 2 standards/Atrazine/nmr/bmse000835/spectra_png/1H_2/01.png "Spectral image" ? bmse000835 1 2 standards/Atrazine/nmr/bmse000835/spectra_png/1H_2/02.png "Spectral image" ? bmse000835 1 2 standards/Atrazine/nmr/bmse000835/spectra_png/1H_2/03.png "Spectral image" ? bmse000835 1 3 standards/Atrazine/nmr/bmse000835/1H/ "Time-domain (raw spectral data)" ? bmse000835 1 3 standards/Atrazine/nmr/bmse000835/spectra_png/1H/00.png "Spectral image" ? bmse000835 1 3 standards/Atrazine/nmr/bmse000835/spectra_png/1H/01.png "Spectral image" ? bmse000835 1 3 standards/Atrazine/nmr/bmse000835/spectra_png/1H/02.png "Spectral image" ? bmse000835 1 3 standards/Atrazine/nmr/bmse000835/spectra_png/1H/03.png "Spectral image" ? bmse000835 1 4 standards/Atrazine/nmr/bmse000835/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000835 1 4 standards/Atrazine/nmr/bmse000835/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000835 1 5 standards/Atrazine/nmr/bmse000835/13C/ "Time-domain (raw spectral data)" ? bmse000835 1 5 standards/Atrazine/nmr/bmse000835/spectra_png/13C/00.png "Spectral image" ? bmse000835 1 5 standards/Atrazine/nmr/bmse000835/spectra_png/13C/01.png "Spectral image" ? bmse000835 1 5 standards/Atrazine/nmr/bmse000835/spectra_png/13C/02.png "Spectral image" ? bmse000835 1 5 standards/Atrazine/nmr/bmse000835/spectra_png/13C/03.png "Spectral image" ? bmse000835 1 6 standards/Atrazine/nmr/bmse000835/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000835 1 6 standards/Atrazine/nmr/bmse000835/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000835 1 7 standards/Atrazine/nmr/bmse000835/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000835 1 7 standards/Atrazine/nmr/bmse000835/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000835 1 7 standards/Atrazine/nmr/bmse000835/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000835 1 8 standards/Atrazine/nmr/bmse000835/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000835 1 8 standards/Atrazine/nmr/bmse000835/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000835 1 8 standards/Atrazine/nmr/bmse000835/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000835 1 9 standards/Atrazine/nmr/bmse000835/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000835 1 9 standards/Atrazine/nmr/bmse000835/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000835 1 9 standards/Atrazine/nmr/bmse000835/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000835 1 10 standards/Atrazine/nmr/bmse000835/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000835 1 10 standards/Atrazine/nmr/bmse000835/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000835 1 11 standards/Atrazine/nmr/bmse000835/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000835 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 bmse000835 _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 ? ? ? bmse000835 1 C 13 TMS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000835 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 bmse000835 _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.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, 0.5 mM" 1 $sample_1 bmse000835 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000835 1 3 "1D 1H" 1 $sample_1 bmse000835 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000835 1 5 "1D 13C" 1 $sample_1 bmse000835 1 6 "1D DEPT90" 1 $sample_1 bmse000835 1 7 "1D DEPT135" 1 $sample_1 bmse000835 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000835 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000835 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000835 1 11 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000835 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse000835 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 C7 C 13 41.897 ? ? 1 ? ? ? C7 ? bmse000835 1 2 1 1 1 C7 C 13 41.719 ? ? 1 ? ? ? C7 ? bmse000835 1 3 1 1 1 C7 C 13 41.624 ? ? 1 ? ? ? C7 ? bmse000835 1 4 1 1 1 C7 C 13 41.530 ? ? 1 ? ? ? C7 ? bmse000835 1 5 1 1 1 C8 C 13 22.296 ? ? 1 ? ? ? C8 ? bmse000835 1 6 1 1 1 C8 C 13 22.203 ? ? 1 ? ? ? C8 ? bmse000835 1 7 1 1 1 C8 C 13 22.039 ? ? 1 ? ? ? C8 ? bmse000835 1 8 1 1 1 C8 C 13 21.867 ? ? 1 ? ? ? C8 ? bmse000835 1 9 1 1 1 C9 C 13 22.296 ? ? 1 ? ? ? C9 ? bmse000835 1 10 1 1 1 C9 C 13 22.203 ? ? 1 ? ? ? C9 ? bmse000835 1 11 1 1 1 C9 C 13 22.039 ? ? 1 ? ? ? C9 ? bmse000835 1 12 1 1 1 C9 C 13 21.867 ? ? 1 ? ? ? C9 ? bmse000835 1 13 1 1 1 C10 C 13 164.580 ? ? 1 ? ? ? C10 ? bmse000835 1 14 1 1 1 C10 C 13 164.353 ? ? 1 ? ? ? C10 ? bmse000835 1 15 1 1 1 C10 C 13 164.272 ? ? 1 ? ? ? C10 ? bmse000835 1 16 1 1 1 C10 C 13 163.945 ? ? 1 ? ? ? C10 ? bmse000835 1 17 1 1 1 C11 C 13 34.919 ? ? 1 ? ? ? C11 ? bmse000835 1 18 1 1 1 C11 C 13 34.868 ? ? 1 ? ? ? C11 ? bmse000835 1 19 1 1 1 C11 C 13 34.759 ? ? 1 ? ? ? C11 ? bmse000835 1 20 1 1 1 C12 C 13 165.270 ? ? 1 ? ? ? C12 ? bmse000835 1 21 1 1 1 C12 C 13 165.033 ? ? 1 ? ? ? C12 ? bmse000835 1 22 1 1 1 C12 C 13 164.947 ? ? 1 ? ? ? C12 ? bmse000835 1 23 1 1 1 C12 C 13 164.690 ? ? 1 ? ? ? C12 ? bmse000835 1 24 1 1 1 C13 C 13 14.798 ? ? 1 ? ? ? C13 ? bmse000835 1 25 1 1 1 C13 C 13 14.576 ? ? 1 ? ? ? C13 ? bmse000835 1 26 1 1 1 C13 C 13 14.338 ? ? 1 ? ? ? C13 ? bmse000835 1 27 1 1 1 C13 C 13 14.218 ? ? 1 ? ? ? C13 ? bmse000835 1 28 1 1 1 C14 C 13 168.779 ? ? 1 ? ? ? C14 ? bmse000835 1 29 1 1 1 C14 C 13 168.055 ? ? 1 ? ? ? C14 ? bmse000835 1 30 1 1 1 C14 C 13 168.009 ? ? 1 ? ? ? C14 ? bmse000835 1 31 1 1 1 C14 C 13 167.416 ? ? 1 ? ? ? C14 ? bmse000835 1 32 1 1 1 H15 H 1 4.012 ? ? 1 ? ? ? H15 ? bmse000835 1 33 1 1 1 H17 H 1 1.089 ? ? 4 ? ? ? H17 ? bmse000835 1 34 1 1 1 H18 H 1 1.089 ? ? 4 ? ? ? H18 ? bmse000835 1 35 1 1 1 H19 H 1 1.089 ? ? 4 ? ? ? H19 ? bmse000835 1 36 1 1 1 H20 H 1 1.089 ? ? 4 ? ? ? H20 ? bmse000835 1 37 1 1 1 H21 H 1 1.089 ? ? 4 ? ? ? H21 ? bmse000835 1 38 1 1 1 H22 H 1 1.089 ? ? 4 ? ? ? H22 ? bmse000835 1 39 1 1 1 H23 H 1 3.234 ? ? 1 ? ? ? H23 ? bmse000835 1 40 1 1 1 H24 H 1 3.234 ? ? 1 ? ? ? H24 ? bmse000835 1 41 1 1 1 H26 H 1 1.089 ? ? 4 ? ? ? H26 ? bmse000835 1 42 1 1 1 H27 H 1 1.089 ? ? 4 ? ? ? H27 ? bmse000835 1 43 1 1 1 H28 H 1 1.089 ? ? 4 ? ? ? H28 ? bmse000835 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 33 bmse000835 1 1 34 bmse000835 1 1 35 bmse000835 1 1 36 bmse000835 1 1 37 bmse000835 1 1 38 bmse000835 1 1 41 bmse000835 1 1 42 bmse000835 1 1 43 bmse000835 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 bmse000835 _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 3 _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" ? 8012.82051282051 ? ? bmse000835 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 1 $software_1 ? ? bmse000835 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000835 1 2 ? ? bmse000835 1 3 ? ? bmse000835 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 1 0.5 integration bmse000835 1 2 2 0.5 integration bmse000835 1 3 9 0.5 integration bmse000835 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.012 ? ? ? ? bmse000835 1 2 1 3.234 ? ? ? ? bmse000835 1 3 1 1.089 ? ? ? ? bmse000835 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_assembly_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 ? ? 4.012 ? ? ? 1 1 1 1 H15 ? bmse000835 1 2 1 ? ? 3.234 ? ? ? 1 1 1 1 H23 ? bmse000835 1 2 1 ? ? 3.234 ? ? ? 1 1 1 1 H24 ? bmse000835 1 3 1 ? ? 1.089 ? ? ? 1 1 1 1 H17 ? bmse000835 1 3 1 ? ? 1.089 ? ? ? 1 1 1 1 H18 ? bmse000835 1 3 1 ? ? 1.089 ? ? ? 1 1 1 1 H19 ? bmse000835 1 3 1 ? ? 1.089 ? ? ? 1 1 1 1 H20 ? bmse000835 1 3 1 ? ? 1.089 ? ? ? 1 1 1 1 H21 ? bmse000835 1 3 1 ? ? 1.089 ? ? ? 1 1 1 1 H22 ? bmse000835 1 3 1 ? ? 1.089 ? ? ? 1 1 1 1 H26 ? bmse000835 1 3 1 ? ? 1.089 ? ? ? 1 1 1 1 H27 ? bmse000835 1 3 1 ? ? 1.089 ? ? ? 1 1 1 1 H28 ? bmse000835 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 ? ? bmse000835 1 2 ? ? bmse000835 1 3 ? ? bmse000835 1 4 ? ? bmse000835 1 5 ? ? bmse000835 1 6 ? ? bmse000835 1 7 ? ? bmse000835 1 8 ? ? bmse000835 1 9 ? ? bmse000835 1 10 ? ? bmse000835 1 11 ? ? bmse000835 1 12 ? ? bmse000835 1 13 ? ? bmse000835 1 14 ? ? bmse000835 1 15 ? ? bmse000835 1 16 ? ? bmse000835 1 17 ? ? bmse000835 1 18 ? ? bmse000835 1 19 ? ? bmse000835 1 20 ? ? bmse000835 1 21 ? ? bmse000835 1 22 ? ? bmse000835 1 23 ? ? bmse000835 1 24 ? ? bmse000835 1 25 ? ? bmse000835 1 26 ? ? bmse000835 1 27 ? ? bmse000835 1 28 ? ? bmse000835 1 29 ? ? bmse000835 1 30 ? ? bmse000835 1 31 ? ? bmse000835 1 32 ? ? bmse000835 1 33 ? ? bmse000835 1 34 ? ? bmse000835 1 35 ? ? bmse000835 1 36 ? ? bmse000835 1 37 ? ? bmse000835 1 38 ? ? bmse000835 1 39 ? ? bmse000835 1 40 ? ? bmse000835 1 41 ? ? bmse000835 1 42 ? ? bmse000835 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 10599391 ? Height bmse000835 1 2 19048592 ? Height bmse000835 1 3 10584287 ? Height bmse000835 1 4 18635478 ? Height bmse000835 1 5 23342364 ? Height bmse000835 1 6 11653671 ? Height bmse000835 1 7 10779203 ? Height bmse000835 1 8 14235267 ? Height bmse000835 1 9 10620540 ? Height bmse000835 1 10 9589235 ? Height bmse000835 1 11 9091040 ? Height bmse000835 1 12 1056381 ? Height bmse000835 1 13 2909721 ? Height bmse000835 1 14 1964439 ? Height bmse000835 1 15 3459848 ? Height bmse000835 1 16 2541196 ? Height bmse000835 1 17 9135711 ? Height bmse000835 1 18 17204028 ? Height bmse000835 1 19 20804758 ? Height bmse000835 1 20 18494214 ? Height bmse000835 1 21 13203659 ? Height bmse000835 1 22 7866858 ? Height bmse000835 1 23 3610345 ? Height bmse000835 1 24 257895776 ? Height bmse000835 1 25 8404106 ? Height bmse000835 1 26 29515998 ? Height bmse000835 1 27 39328004 ? Height bmse000835 1 28 38213352 ? Height bmse000835 1 29 41653972 ? Height bmse000835 1 30 46466496 ? Height bmse000835 1 31 34625756 ? Height bmse000835 1 32 10144480 ? Height bmse000835 1 33 23380766 ? Height bmse000835 1 34 214181744 ? Height bmse000835 1 35 222019408 ? Height bmse000835 1 36 232954976 ? Height bmse000835 1 37 275933344 ? Height bmse000835 1 38 95253768 ? Height bmse000835 1 39 72961568 ? Height bmse000835 1 40 75308112 ? Height bmse000835 1 41 37275664 ? Height bmse000835 1 42 36589980 ? Height bmse000835 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 7.816 ? bmse000835 1 2 1 7.806 ? bmse000835 1 3 1 7.795 ? bmse000835 1 4 1 7.762 ? bmse000835 1 5 1 7.746 ? bmse000835 1 6 1 7.733 ? bmse000835 1 7 1 7.681 ? bmse000835 1 8 1 7.672 ? bmse000835 1 9 1 7.656 ? bmse000835 1 10 1 7.644 ? bmse000835 1 11 1 7.628 ? bmse000835 1 12 1 7.463 ? bmse000835 1 13 1 7.438 ? bmse000835 1 14 1 7.422 ? bmse000835 1 15 1 4.063 ? bmse000835 1 16 1 4.050 ? bmse000835 1 17 1 4.037 ? bmse000835 1 18 1 4.024 ? bmse000835 1 19 1 4.010 ? bmse000835 1 20 1 3.997 ? bmse000835 1 21 1 3.985 ? bmse000835 1 22 1 3.970 ? bmse000835 1 23 1 3.957 ? bmse000835 1 24 1 3.357 ? bmse000835 1 25 1 3.279 ? bmse000835 1 26 1 3.265 ? bmse000835 1 27 1 3.251 ? bmse000835 1 28 1 3.239 ? bmse000835 1 29 1 3.233 ? bmse000835 1 30 1 3.220 ? bmse000835 1 31 1 3.206 ? bmse000835 1 32 1 3.193 ? bmse000835 1 33 1 2.509 ? bmse000835 1 34 1 1.127 ? bmse000835 1 35 1 1.115 ? bmse000835 1 36 1 1.101 ? bmse000835 1 37 1 1.088 ? bmse000835 1 38 1 1.075 ? bmse000835 1 39 1 1.067 ? bmse000835 1 40 1 1.063 ? bmse000835 1 41 1 1.051 ? bmse000835 1 42 1 1.048 ? bmse000835 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 bmse000835 _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 5 _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" ? 29761.9047619048 ? ? bmse000835 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 1 $software_1 ? ? bmse000835 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000835 2 2 ? ? bmse000835 2 3 ? ? bmse000835 2 4 ? ? bmse000835 2 5 ? ? bmse000835 2 6 ? ? bmse000835 2 7 ? ? bmse000835 2 8 ? ? bmse000835 2 9 ? ? bmse000835 2 10 ? ? bmse000835 2 11 ? ? bmse000835 2 12 ? ? bmse000835 2 13 ? ? bmse000835 2 14 ? ? bmse000835 2 15 ? ? bmse000835 2 16 ? ? bmse000835 2 17 ? ? bmse000835 2 18 ? ? bmse000835 2 19 ? ? bmse000835 2 20 ? ? bmse000835 2 21 ? ? bmse000835 2 22 ? ? bmse000835 2 23 ? ? bmse000835 2 24 ? ? bmse000835 2 25 ? ? bmse000835 2 26 ? ? bmse000835 2 27 ? ? bmse000835 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 168.779 ? ? ? ? bmse000835 2 2 1 168.055 ? ? ? ? bmse000835 2 3 1 168.009 ? ? ? ? bmse000835 2 4 1 167.416 ? ? ? ? bmse000835 2 5 1 165.270 ? ? ? ? bmse000835 2 6 1 165.033 ? ? ? ? bmse000835 2 7 1 164.947 ? ? ? ? bmse000835 2 8 1 164.690 ? ? ? ? bmse000835 2 9 1 164.580 ? ? ? ? bmse000835 2 10 1 164.353 ? ? ? ? bmse000835 2 11 1 164.272 ? ? ? ? bmse000835 2 12 1 163.945 ? ? ? ? bmse000835 2 13 1 41.897 ? ? ? ? bmse000835 2 14 1 41.719 ? ? ? ? bmse000835 2 15 1 41.624 ? ? ? ? bmse000835 2 16 1 41.530 ? ? ? ? bmse000835 2 17 1 34.919 ? ? ? ? bmse000835 2 18 1 34.868 ? ? ? ? bmse000835 2 19 1 34.759 ? ? ? ? bmse000835 2 20 1 22.296 ? ? ? ? bmse000835 2 21 1 22.203 ? ? ? ? bmse000835 2 22 1 22.039 ? ? ? ? bmse000835 2 23 1 21.867 ? ? ? ? bmse000835 2 24 1 14.798 ? ? ? ? bmse000835 2 25 1 14.576 ? ? ? ? bmse000835 2 26 1 14.338 ? ? ? ? bmse000835 2 27 1 14.218 ? ? ? ? bmse000835 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_assembly_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 ? ? 168.779 ? ? ? 1 1 1 1 C14 ? bmse000835 2 2 1 ? ? 168.055 ? ? ? 1 1 1 1 C14 ? bmse000835 2 3 1 ? ? 168.009 ? ? ? 1 1 1 1 C14 ? bmse000835 2 4 1 ? ? 167.416 ? ? ? 1 1 1 1 C14 ? bmse000835 2 5 1 ? ? 165.270 ? ? ? 1 1 1 1 C12 ? bmse000835 2 6 1 ? ? 165.033 ? ? ? 1 1 1 1 C12 ? bmse000835 2 7 1 ? ? 164.947 ? ? ? 1 1 1 1 C12 ? bmse000835 2 8 1 ? ? 164.690 ? ? ? 1 1 1 1 C12 ? bmse000835 2 9 1 ? ? 164.580 ? ? ? 1 1 1 1 C10 ? bmse000835 2 10 1 ? ? 164.353 ? ? ? 1 1 1 1 C10 ? bmse000835 2 11 1 ? ? 164.272 ? ? ? 1 1 1 1 C10 ? bmse000835 2 12 1 ? ? 163.945 ? ? ? 1 1 1 1 C10 ? bmse000835 2 13 1 ? ? 41.897 ? ? ? 1 1 1 1 C7 ? bmse000835 2 14 1 ? ? 41.719 ? ? ? 1 1 1 1 C7 ? bmse000835 2 15 1 ? ? 41.624 ? ? ? 1 1 1 1 C7 ? bmse000835 2 16 1 ? ? 41.530 ? ? ? 1 1 1 1 C7 ? bmse000835 2 17 1 ? ? 34.919 ? ? ? 1 1 1 1 C11 ? bmse000835 2 18 1 ? ? 34.868 ? ? ? 1 1 1 1 C11 ? bmse000835 2 19 1 ? ? 34.759 ? ? ? 1 1 1 1 C11 ? bmse000835 2 20 1 ? ? 22.296 ? ? ? 1 1 1 1 C8 ? bmse000835 2 20 1 ? ? 22.296 ? ? ? 1 1 1 1 C9 ? bmse000835 2 21 1 ? ? 22.203 ? ? ? 1 1 1 1 C8 ? bmse000835 2 21 1 ? ? 22.203 ? ? ? 1 1 1 1 C9 ? bmse000835 2 22 1 ? ? 22.039 ? ? ? 1 1 1 1 C8 ? bmse000835 2 22 1 ? ? 22.039 ? ? ? 1 1 1 1 C9 ? bmse000835 2 23 1 ? ? 21.867 ? ? ? 1 1 1 1 C8 ? bmse000835 2 23 1 ? ? 21.867 ? ? ? 1 1 1 1 C9 ? bmse000835 2 24 1 ? ? 14.798 ? ? ? 1 1 1 1 C13 ? bmse000835 2 25 1 ? ? 14.576 ? ? ? 1 1 1 1 C13 ? bmse000835 2 26 1 ? ? 14.338 ? ? ? 1 1 1 1 C13 ? bmse000835 2 27 1 ? ? 14.218 ? ? ? 1 1 1 1 C13 ? bmse000835 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 ? ? bmse000835 2 2 ? ? bmse000835 2 3 ? ? bmse000835 2 4 ? ? bmse000835 2 5 ? ? bmse000835 2 6 ? ? bmse000835 2 7 ? ? bmse000835 2 8 ? ? bmse000835 2 9 ? ? bmse000835 2 10 ? ? bmse000835 2 11 ? ? bmse000835 2 12 ? ? bmse000835 2 13 ? ? bmse000835 2 14 ? ? bmse000835 2 15 ? ? bmse000835 2 16 ? ? bmse000835 2 17 ? ? bmse000835 2 18 ? ? bmse000835 2 19 ? ? bmse000835 2 20 ? ? bmse000835 2 21 ? ? bmse000835 2 22 ? ? bmse000835 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 31804522 ? Height bmse000835 2 2 36832856 ? Height bmse000835 2 3 81269016 ? Height bmse000835 2 4 51345136 ? Height bmse000835 2 5 91559752 ? Height bmse000835 2 6 49891344 ? Height bmse000835 2 7 44543356 ? Height bmse000835 2 8 109408936 ? Height bmse000835 2 9 46312028 ? Height bmse000835 2 10 166629456 ? Height bmse000835 2 11 77543928 ? Height bmse000835 2 12 76045576 ? Height bmse000835 2 13 182308544 ? Height bmse000835 2 14 85821024 ? Height bmse000835 2 15 100001088 ? Height bmse000835 2 16 36437160 ? Height bmse000835 2 17 147624688 ? Height bmse000835 2 18 177421504 ? Height bmse000835 2 19 425448960 ? Height bmse000835 2 20 93224600 ? Height bmse000835 2 21 97469688 ? Height bmse000835 2 22 172499824 ? Height bmse000835 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 1 168.077 ? bmse000835 2 2 1 168.031 ? bmse000835 2 3 1 167.438 ? bmse000835 2 4 1 165.292 ? bmse000835 2 5 1 165.049 ? bmse000835 2 6 1 164.713 ? bmse000835 2 7 1 164.601 ? bmse000835 2 8 1 164.372 ? bmse000835 2 9 1 163.967 ? bmse000835 2 10 1 41.914 ? bmse000835 2 11 1 41.737 ? bmse000835 2 12 1 41.549 ? bmse000835 2 13 1 34.936 ? bmse000835 2 14 1 34.886 ? bmse000835 2 15 1 34.777 ? bmse000835 2 16 1 22.308 ? bmse000835 2 17 1 22.212 ? bmse000835 2 18 1 22.055 ? bmse000835 2 19 1 21.884 ? bmse000835 2 20 1 14.594 ? bmse000835 2 21 1 14.354 ? bmse000835 2 22 1 14.227 ? bmse000835 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 bmse000835 _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 6 _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" ? 29761.9047619048 ? ? bmse000835 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 1 $software_1 ? ? bmse000835 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000835 3 2 ? ? bmse000835 3 3 ? ? bmse000835 3 4 ? ? bmse000835 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 41.897 ? ? ? ? bmse000835 3 2 1 41.719 ? ? ? ? bmse000835 3 3 1 41.624 ? ? ? ? bmse000835 3 4 1 41.530 ? ? ? ? bmse000835 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_assembly_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 ? ? 41.897 ? ? ? 1 1 1 1 C7 ? bmse000835 3 2 1 ? ? 41.719 ? ? ? 1 1 1 1 C7 ? bmse000835 3 3 1 ? ? 41.624 ? ? ? 1 1 1 1 C7 ? bmse000835 3 4 1 ? ? 41.530 ? ? ? 1 1 1 1 C7 ? bmse000835 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 bmse000835 _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 7 _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" ? 20161.2903225806 ? ? bmse000835 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 1 $software_1 ? ? bmse000835 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000835 4 2 ? ? bmse000835 4 3 ? ? bmse000835 4 4 ? ? bmse000835 4 5 ? ? bmse000835 4 6 ? ? bmse000835 4 7 ? ? bmse000835 4 8 ? ? bmse000835 4 9 ? ? bmse000835 4 10 ? ? bmse000835 4 11 ? ? bmse000835 4 12 ? ? bmse000835 4 13 ? ? bmse000835 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 41.897 ? ? ? ? bmse000835 4 2 1 41.720 ? ? ? ? bmse000835 4 3 1 41.531 ? ? ? ? bmse000835 4 4 1 34.920 ? ? ? ? bmse000835 4 5 1 34.869 ? ? ? ? bmse000835 4 6 1 34.759 ? ? ? ? bmse000835 4 7 1 22.297 ? ? ? ? bmse000835 4 8 1 22.204 ? ? ? ? bmse000835 4 9 1 22.039 ? ? ? ? bmse000835 4 10 1 21.867 ? ? ? ? bmse000835 4 11 1 14.577 ? ? ? ? bmse000835 4 12 1 14.339 ? ? ? ? bmse000835 4 13 1 14.219 ? ? ? ? bmse000835 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_assembly_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 ? ? 41.897 ? ? ? 1 1 1 1 ? ? bmse000835 4 2 1 ? ? 41.720 ? ? ? 1 1 1 1 ? ? bmse000835 4 3 1 ? ? 41.531 ? ? ? 1 1 1 1 ? ? bmse000835 4 4 1 ? ? 34.920 ? ? ? 1 1 1 1 ? ? bmse000835 4 5 1 ? ? 34.869 ? ? ? 1 1 1 1 ? ? bmse000835 4 6 1 ? ? 34.759 ? ? ? 1 1 1 1 ? ? bmse000835 4 7 1 ? ? 22.297 ? ? ? 1 1 1 1 ? ? bmse000835 4 8 1 ? ? 22.204 ? ? ? 1 1 1 1 ? ? bmse000835 4 9 1 ? ? 22.039 ? ? ? 1 1 1 1 ? ? bmse000835 4 10 1 ? ? 21.867 ? ? ? 1 1 1 1 ? ? bmse000835 4 11 1 ? ? 14.577 ? ? ? 1 1 1 1 ? ? bmse000835 4 12 1 ? ? 14.339 ? ? ? 1 1 1 1 ? ? bmse000835 4 13 1 ? ? 14.219 ? ? ? 1 1 1 1 ? ? bmse000835 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000835 _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 8 _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" ? 6666.66666666667 ? ? bmse000835 5 2 C 13 "Full C" ? 20819.9001010167 ? ? bmse000835 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 ? ? bmse000835 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000835 5 2 ? ? bmse000835 5 3 ? ? bmse000835 5 4 ? ? bmse000835 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.004 ? ? ? 1JCH bmse000835 5 1 2 41.885 ? ? ? 1JCH bmse000835 5 2 1 3.230 ? ? ? 1JCH bmse000835 5 2 2 34.967 ? ? ? 1JCH bmse000835 5 3 1 1.101 ? ? ? 1JCH bmse000835 5 3 2 22.197 ? ? ? 1JCH bmse000835 5 4 1 1.073 ? ? ? 1JCH bmse000835 5 4 2 14.343 ? ? ? 1JCH bmse000835 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_assembly_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 ? ? 4.004 ? ? ? 1 1 1 1 H15 ? bmse000835 5 1 2 ? ? 41.885 ? ? ? 1 1 1 1 C7 ? bmse000835 5 2 1 ? ? 3.230 ? ? ? 1 1 1 1 H23 ? bmse000835 5 2 1 ? ? 3.230 ? ? ? 1 1 1 1 H24 ? bmse000835 5 2 2 ? ? 34.967 ? ? ? 1 1 1 1 C11 ? bmse000835 5 3 1 ? ? 1.101 ? ? ? 1 1 1 1 H17 ? bmse000835 5 3 1 ? ? 1.101 ? ? ? 1 1 1 1 H18 ? bmse000835 5 3 1 ? ? 1.101 ? ? ? 1 1 1 1 H19 ? bmse000835 5 3 1 ? ? 1.101 ? ? ? 1 1 1 1 H20 ? bmse000835 5 3 1 ? ? 1.101 ? ? ? 1 1 1 1 H21 ? bmse000835 5 3 1 ? ? 1.101 ? ? ? 1 1 1 1 H22 ? bmse000835 5 3 2 ? ? 22.197 ? ? ? 1 1 1 1 C8 ? bmse000835 5 3 2 ? ? 22.197 ? ? ? 1 1 1 1 C9 ? bmse000835 5 4 1 ? ? 1.073 ? ? ? 1 1 1 1 H26 ? bmse000835 5 4 1 ? ? 1.073 ? ? ? 1 1 1 1 H27 ? bmse000835 5 4 1 ? ? 1.073 ? ? ? 1 1 1 1 H28 ? bmse000835 5 4 2 ? ? 14.343 ? ? ? 1 1 1 1 C13 ? bmse000835 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000835 _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 9 _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" ? 6666.66666666667 ? ? bmse000835 6 2 C 13 "Full C" ? 27916.7751765283 ? ? bmse000835 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 ? ? bmse000835 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000835 6 2 ? ? bmse000835 6 3 ? ? bmse000835 6 4 ? ? bmse000835 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.014 ? ? ? LR bmse000835 6 1 2 22.013 ? ? ? LR bmse000835 6 2 1 3.238 ? ? ? LR bmse000835 6 2 2 14.366 ? ? ? LR bmse000835 6 3 1 4.017 ? ? ? LR bmse000835 6 3 2 164.286 ? ? ? LR bmse000835 6 4 1 3.251 ? ? ? LR bmse000835 6 4 2 165.061 ? ? ? LR bmse000835 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_assembly_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 ? ? 4.014 ? ? ? 1 1 1 1 H15 ? bmse000835 6 1 2 ? ? 22.013 ? ? ? 1 1 1 1 C8 ? bmse000835 6 1 2 ? ? 22.013 ? ? ? 1 1 1 1 C9 ? bmse000835 6 2 1 ? ? 3.238 ? ? ? 1 1 1 1 H23 ? bmse000835 6 2 1 ? ? 3.238 ? ? ? 1 1 1 1 H24 ? bmse000835 6 2 2 ? ? 14.366 ? ? ? 1 1 1 1 C13 ? bmse000835 6 3 1 ? ? 4.017 ? ? ? 1 1 1 1 H15 ? bmse000835 6 3 2 ? ? 164.286 ? ? ? 1 1 1 1 C10 ? bmse000835 6 4 1 ? ? 3.251 ? ? ? 1 1 1 1 H23 ? bmse000835 6 4 1 ? ? 3.251 ? ? ? 1 1 1 1 H24 ? bmse000835 6 4 2 ? ? 165.061 ? ? ? 1 1 1 1 C12 ? bmse000835 6 stop_ save_