data_bmse000174 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000174 _Entry.Title 5_acetylamino_2_nitrobenzoic_acid _Entry.Version_type original _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2007-10-03 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 'NMR STAR v3.1' _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name 5_acetylamino_2_nitrobenzoic_acid 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 Qiu Cui ? ? bmse000174 2 Ian Lewis ? ? bmse000174 3 Gareth Westler ? ? bmse000174 4 Mark Anderson E. ? bmse000174 5 John Markley L. ? bmse000174 stop_ loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID metabolomics "Madison Metabolomics Consortium" MMC bmse000174 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID ? ? bmse000174 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID ? ? bmse000174 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB "Original spectra from MMC" bmse000174 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000174 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000174 4 2007-10-03 2007-10-03 update Author "Transitions provided by Gareth Westler" bmse000174 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000174 6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000174 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000174 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000174 _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. ? bmse000174 1 2 T. Barrett T. ? ? bmse000174 1 3 D. Benson D. A. ? bmse000174 1 4 S. Bryant S. H. ? bmse000174 1 5 K. Canese K. ? ? bmse000174 1 6 V. Chetvenin V. ? ? bmse000174 1 7 D. Church D. M. ? bmse000174 1 8 M. DiCuccio M. ? ? bmse000174 1 9 R. Edgar R. ? ? bmse000174 1 10 S. Federhen S. ? ? bmse000174 1 11 L. Geer L. Y. ? bmse000174 1 12 W. Helmberg W. ? ? bmse000174 1 13 Y. Kapustin Y. ? ? bmse000174 1 14 D. Kenton D. L. ? bmse000174 1 15 O. Khovayko O. ? ? bmse000174 1 16 D. Lipman D. J. ? bmse000174 1 17 T. Madden T. L. ? bmse000174 1 18 D. Maglott D. R. ? bmse000174 1 19 J. Ostell J. ? ? bmse000174 1 20 K. Pruitt K. D. ? bmse000174 1 21 G. Schuler G. D. ? bmse000174 1 22 L. Schriml L. M. ? bmse000174 1 23 E. Sequeira E. ? ? bmse000174 1 24 S. Sherry S. T. ? bmse000174 1 25 K. Sirotkin K. ? ? bmse000174 1 26 A. Souvorov A. ? ? bmse000174 1 27 G. Starchenko G. ? ? bmse000174 1 28 T. Suzek T. O. ? bmse000174 1 29 R. Tatusov R. ? ? bmse000174 1 30 T. Tatusova T. A. ? bmse000174 1 31 L. Bagner L. ? ? bmse000174 1 32 E. Yaschenko E. ? ? bmse000174 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000174 _Assembly.ID 1 _Assembly.Name 5_acetylamino_2_nitrobenzoic_acid _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 5_acetylamino_2_nitrobenzoic_acid 1 $5_acetylamino_2_nitrobenzoic_acid yes native no no "." "." "." bmse000174 1 stop_ save_ save_5_acetylamino_2_nitrobenzoic_acid _Entity.Sf_category entity _Entity.Sf_framecode 5_acetylamino_2_nitrobenzoic_acid _Entity.Entry_ID bmse000174 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name '5-(acetylamino)-2-nitrobenzoic acid' _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 bmse000174 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000174 _Chem_comp.ID 1 _Chem_comp.Name '5-(acetylamino)-2-nitrobenzoic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)/f/h10,13H ; _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 ? _Chem_comp.Formula 'C9 H8 N2 O5' _Chem_comp.Formula_weight 224.1702200000 _Chem_comp.Formula_mono_iso_wt_nat 224.043321378 _Chem_comp.Formula_mono_iso_wt_13C 233.073514918 _Chem_comp.Formula_mono_iso_wt_15N 226.037391164 _Chem_comp.Formula_mono_iso_wt_13C_15N 233.073514918 _Chem_comp.Image_file_name ; standards/5_acetylamino_2_nitrobenzoic_acid/lit/655125.png ; _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name ; standards/5_acetylamino_2_nitrobenzoic_acid/lit/655125.mol ; _Chem_comp.Struct_file_format mol _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 "5-Acetamido-2-nitrobenzoic acid" synonym bmse000174 1 "Benzoic acid, 5-(acetylamino)-2-nitro-" synonym bmse000174 1 "5-Acetylamino-2-nitrobenzoic acid" synonym bmse000174 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 "5-acetamido-2-nitro-benzoic acid" IUPAC bmse000174 1 "5-acetamido-2-nitro-benzoic acid" IUPAC_TRADITIONAL bmse000174 1 "5-acetamido-2-nitro-benzoic acid" IUPAC_CAS bmse000174 1 "5-acetamido-2-nitro-benzoic acid" IUPAC_OPENEYE bmse000174 1 "5-acetamido-2-nitro-benzoic acid" IUPAC_SYSTEMATIC bmse000174 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric CC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O bmse000174 1 Canonical CC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O bmse000174 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 C1 C ? ? ? ? 7.1962 -2.8100 bmse000174 1 C2 C ? ? ? ? 4.5981 -1.3100 bmse000174 1 C3 C ? ? ? ? 3.7321 -0.8100 bmse000174 1 C4 C ? ? ? ? 5.4641 0.1900 bmse000174 1 C5 C ? ? ? ? 5.4641 -0.8100 bmse000174 1 C6 C ? ? ? ? 3.7321 0.1900 bmse000174 1 C7 C ? ? ? ? 4.5981 0.6900 bmse000174 1 C8 C ? ? ? ? 6.3301 -2.3100 bmse000174 1 C9 C ? ? ? ? 4.5981 1.6900 bmse000174 1 N10 N ? ? ? ? 6.3301 -1.3100 bmse000174 1 N11 N ? ? ? ? 2.8660 0.6900 bmse000174 1 O12 O ? ? ? ? 5.4641 2.1900 bmse000174 1 O13 O ? ? ? ? 2.0000 0.1900 bmse000174 1 O14 O ? ? ? ? 5.4641 -2.8100 bmse000174 1 O15 O ? ? ? ? 3.7321 2.1900 bmse000174 1 O16 O ? ? ? ? 2.8660 1.6900 bmse000174 1 H17 H ? ? ? ? 6.8862 -3.3469 bmse000174 1 H18 H ? ? ? ? 7.7331 -3.1200 bmse000174 1 H19 H ? ? ? ? 7.5062 -2.2731 bmse000174 1 H20 H ? ? ? ? 4.5981 -1.9300 bmse000174 1 H21 H ? ? ? ? 3.1951 -1.1200 bmse000174 1 H22 H ? ? ? ? 6.0010 0.5000 bmse000174 1 H23 H ? ? ? ? 6.8671 -1.0000 bmse000174 1 H24 H ? ? ? ? 5.4641 2.8100 bmse000174 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000174 1 C2 C2 BMRB bmse000174 1 C3 C3 BMRB bmse000174 1 C4 C4 BMRB bmse000174 1 C5 C5 BMRB bmse000174 1 C6 C6 BMRB bmse000174 1 C7 C7 BMRB bmse000174 1 C8 C8 BMRB bmse000174 1 C9 C9 BMRB bmse000174 1 N10 N10 BMRB bmse000174 1 N11 N11 BMRB bmse000174 1 O12 O12 BMRB bmse000174 1 O13 O13 BMRB bmse000174 1 O14 O14 BMRB bmse000174 1 O15 O15 BMRB bmse000174 1 O16 O16 BMRB bmse000174 1 H17 H17 BMRB bmse000174 1 H18 H18 BMRB bmse000174 1 H19 H19 BMRB bmse000174 1 H20 H20 BMRB bmse000174 1 H21 H21 BMRB bmse000174 1 H22 H22 BMRB bmse000174 1 H23 H23 BMRB bmse000174 1 H24 H24 BMRB bmse000174 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 C1 C8 ? bmse000174 1 2 covalent SING C1 H17 ? bmse000174 1 3 covalent SING C1 H18 ? bmse000174 1 4 covalent SING C1 H19 ? bmse000174 1 5 covalent DOUB C2 C3 ? bmse000174 1 6 covalent SING C2 C5 ? bmse000174 1 7 covalent SING C2 H20 ? bmse000174 1 8 covalent SING C3 C6 ? bmse000174 1 9 covalent SING C3 H21 ? bmse000174 1 10 covalent DOUB C4 C5 ? bmse000174 1 11 covalent SING C4 C7 ? bmse000174 1 12 covalent SING C4 H22 ? bmse000174 1 13 covalent SING C5 N10 ? bmse000174 1 14 covalent DOUB C6 C7 ? bmse000174 1 15 covalent SING C6 N11 ? bmse000174 1 16 covalent SING C7 C9 ? bmse000174 1 17 covalent SING C8 N10 ? bmse000174 1 18 covalent DOUB C8 O14 ? bmse000174 1 19 covalent SING C9 O12 ? bmse000174 1 20 covalent DOUB C9 O15 ? bmse000174 1 21 covalent SING N10 H23 ? bmse000174 1 22 covalent SING N11 O13 ? bmse000174 1 23 covalent DOUB N11 O16 ? bmse000174 1 24 covalent SING O12 H24 ? bmse000174 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 655125 sid ? "5-(acetylamino)-2-nitrobenzoic acid" ? "matching entry" ? bmse000174 1 no PubChem 78076 cid ? "5-(acetylamino)-2-nitrobenzoic acid" ? "matching entry" ? bmse000174 1 no "CAS Registry" 4368-83-6 "registry number" ? "5-(acetylamino)-2-nitrobenzoic acid" ? "matching entry" ? bmse000174 1 no EINECS 224-461-4 ? ? "5-(acetylamino)-2-nitrobenzoic acid" ? "matching entry" ? bmse000174 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 bmse000174 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000174 _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 "5-Acetamido-2-nitrobenzoic acid" "natural abundance" 1 $5_acetylamino_2_nitrobenzoic_acid ? Solute 100 ? ? mM ? Maybridge "5-(acetylamino)-2-nitrobenzoic acid" ? bmse000174 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000174 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000174 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000174 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000174 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 bmse000174 _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 7.4 ? pH bmse000174 1 temperature 298 ? K bmse000174 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000174 _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" ? ? bmse000174 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000174 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000174 _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" ? ? bmse000174 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000174 2 Processing bmse000174 2 "Data analysis" bmse000174 2 "Peak picking" bmse000174 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000174 _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" ? ? bmse000174 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000174 3 "Peak picking" bmse000174 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000174 _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." ? ? bmse000174 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000174 4 "Peak picking" bmse000174 4 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000174 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000174 _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_400 ? ? bmse000174 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000174 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000174 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000174 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000174 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000174 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 ? "Time-domain (raw spectral data)" 1H ? bmse000174 1 1 1H.list "Peak lists" peak_lists ? bmse000174 1 1 1H.png "Spectral image" spectra_png ? bmse000174 1 2 ? "Time-domain (raw spectral data)" HH_TOCSY ? bmse000174 1 2 HH_TOCSY.list "Peak lists" peak_lists ? bmse000174 1 2 HH_TOCSY.png "Spectral image" spectra_png ? bmse000174 1 3 ? "Time-domain (raw spectral data)" 13C ? bmse000174 1 3 13C.list "Peak lists" peak_lists ? bmse000174 1 3 13C.png "Spectral image" spectra_png ? bmse000174 1 4 ? "Time-domain (raw spectral data)" DEPT_90 ? bmse000174 1 4 DEPT_90.list "Peak lists" peak_lists ? bmse000174 1 4 DEPT_90.png "Spectral image" spectra_png ? bmse000174 1 5 ? "Time-domain (raw spectral data)" DEPT_135 ? bmse000174 1 5 DEPT_135.list "Peak lists" peak_lists ? bmse000174 1 5 DEPT_135.png "Spectral image" spectra_png ? bmse000174 1 6 ? "Time-domain (raw spectral data)" 1H_13C_HSQC ? bmse000174 1 6 1H_13C_HSQC.list "Peak lists" peak_lists ? bmse000174 1 6 1H_13C_HSQC.png "Spectral image" spectra_png ? bmse000174 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 bmse000174 _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 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000174 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000174 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 bmse000174 _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" ? 4807.69230769231 ? ? bmse000174 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_2 ? ? bmse000174 1 2 $software_4 ? ? bmse000174 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000174 1 2 ? ? bmse000174 1 3 ? ? bmse000174 1 4 ? ? bmse000174 1 5 ? ? bmse000174 1 6 ? ? bmse000174 1 7 ? ? bmse000174 1 8 ? ? bmse000174 1 9 ? ? bmse000174 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 2.03 ? Height bmse000174 1 2 2.24 ? Height bmse000174 1 3 1.13 ? Height bmse000174 1 4 1.28 ? Height bmse000174 1 5 1.15 ? Height bmse000174 1 6 1.25 ? Height bmse000174 1 7 2.46 ? Height bmse000174 1 8 2.13 ? Height bmse000174 1 9 12.50 ? Height bmse000174 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.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.0814 ? ? ? ? bmse000174 1 2 1 8.0589 ? ? ? ? bmse000174 1 3 1 7.5948 ? ? ? ? bmse000174 1 4 1 7.5898 ? ? ? ? bmse000174 1 5 1 7.5724 ? ? ? ? bmse000174 1 6 1 7.5673 ? ? ? ? bmse000174 1 7 1 7.5310 ? ? ? ? bmse000174 1 8 1 7.5261 ? ? ? ? bmse000174 1 9 1 2.1804 ? ? ? ? bmse000174 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 ? ? 8.0814 ? ? ? 1 1 1 ? ? bmse000174 1 2 1 ? ? 8.0589 ? ? ? 1 1 1 ? ? bmse000174 1 3 1 ? ? 7.5948 ? ? ? 1 1 1 ? ? bmse000174 1 4 1 ? ? 7.5898 ? ? ? 1 1 1 ? ? bmse000174 1 5 1 ? ? 7.5724 ? ? ? 1 1 1 ? ? bmse000174 1 6 1 ? ? 7.5673 ? ? ? 1 1 1 ? ? bmse000174 1 7 1 ? ? 7.5310 ? ? ? 1 1 1 ? ? bmse000174 1 8 1 ? ? 7.5261 ? ? ? 1 1 1 ? ? bmse000174 1 9 1 ? ? 2.1804 ? ? ? 1 1 1 ? ? bmse000174 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 ? ? bmse000174 1 2 ? ? bmse000174 1 3 ? ? bmse000174 1 4 ? ? bmse000174 1 5 ? ? bmse000174 1 6 ? ? bmse000174 1 7 ? ? bmse000174 1 8 ? ? bmse000174 1 9 ? ? bmse000174 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 1.615 ? Height bmse000174 1 2 1.774 ? Height bmse000174 1 3 0.879 ? Height bmse000174 1 4 1.000 ? Height bmse000174 1 5 0.897 ? Height bmse000174 1 6 0.981 ? Height bmse000174 1 7 1.955 ? Height bmse000174 1 8 1.675 ? Height bmse000174 1 9 10.137 ? Height bmse000174 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 8.081 ? bmse000174 1 2 1 8.059 ? bmse000174 1 3 1 7.594 ? bmse000174 1 4 1 7.589 ? bmse000174 1 5 1 7.572 ? bmse000174 1 6 1 7.567 ? bmse000174 1 7 1 7.530 ? bmse000174 1 8 1 7.525 ? bmse000174 1 9 1 2.179 ? bmse000174 1 stop_ save_ save_spectral_peak_HH_TOCSY _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HH_TOCSY _Spectral_peak_list.Entry_ID bmse000174 _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 2 _Spectral_peak_list.Experiment_name '2D [1H,1H]-TOCSY' _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" ? 4807.69230769231 ? ? bmse000174 2 2 H 1 "Full H" ? 4807.69230769231 ? ? bmse000174 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 ? ? bmse000174 2 3 $software_3 ? ? bmse000174 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000174 2 2 ? ? bmse000174 2 3 ? ? bmse000174 2 4 ? ? bmse000174 2 5 ? ? bmse000174 2 6 ? ? bmse000174 2 7 ? ? bmse000174 2 8 ? ? bmse000174 2 9 ? ? bmse000174 2 10 ? ? bmse000174 2 11 ? ? bmse000174 2 12 ? ? bmse000174 2 13 ? ? bmse000174 2 14 ? ? bmse000174 2 15 ? ? bmse000174 2 16 ? ? bmse000174 2 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 4.680423e+06 ? Height bmse000174 2 1 4.611822e+06 ? Volume bmse000174 2 2 1.174047e+07 ? Height bmse000174 2 2 5.754442e+07 ? Volume bmse000174 2 3 5.572940e+06 ? Height bmse000174 2 3 1.622097e+07 ? Volume bmse000174 2 4 1.366520e+07 ? Height bmse000174 2 4 6.885505e+07 ? Volume bmse000174 2 5 6.338264e+06 ? Height bmse000174 2 5 3.685140e+07 ? Volume bmse000174 2 6 8.582989e+06 ? Height bmse000174 2 6 5.700351e+07 ? Volume bmse000174 2 7 8.931170e+06 ? Height bmse000174 2 7 5.772595e+07 ? Volume bmse000174 2 8 6.261976e+06 ? Height bmse000174 2 8 3.661054e+07 ? Volume bmse000174 2 9 7.334500e+06 ? Height bmse000174 2 9 2.884017e+07 ? Volume bmse000174 2 10 1.462183e+07 ? Height bmse000174 2 10 1.051756e+08 ? Volume bmse000174 2 11 5.621938e+06 ? Height bmse000174 2 11 9.592324e+06 ? Volume bmse000174 2 12 7.601250e+06 ? Height bmse000174 2 12 3.165206e+07 ? Volume bmse000174 2 13 4.375571e+06 ? Height bmse000174 2 13 2.894070e+07 ? Volume bmse000174 2 14 5.486732e+08 ? Height bmse000174 2 14 2.679477e+09 ? Volume bmse000174 2 15 7.688586e+06 ? Height bmse000174 2 15 3.082334e+07 ? Volume bmse000174 2 16 1.908242e+08 ? Height bmse000174 2 16 1.063608e+09 ? Volume bmse000174 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.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.089 ? ? 2.410 ? bmse000174 2 1 2 8.087 ? ? 2.596 ? bmse000174 2 2 1 7.599 ? ? 2.801 ? bmse000174 2 2 2 8.087 ? ? 2.439 ? bmse000174 2 3 1 8.088 ? ? 2.449 ? bmse000174 2 3 2 8.064 ? ? 2.724 ? bmse000174 2 4 1 7.599 ? ? 2.830 ? bmse000174 2 4 2 8.065 ? ? 2.466 ? bmse000174 2 5 1 7.601 ? ? 2.517 ? bmse000174 2 5 2 7.598 ? ? 3.186 ? bmse000174 2 6 1 8.091 ? ? 2.241 ? bmse000174 2 6 2 7.598 ? ? 3.527 ? bmse000174 2 7 1 8.091 ? ? 2.256 ? bmse000174 2 7 2 7.576 ? ? 3.396 ? bmse000174 2 8 1 7.600 ? ? 2.644 ? bmse000174 2 8 2 7.576 ? ? 3.449 ? bmse000174 2 9 1 8.090 ? ? 2.312 ? bmse000174 2 9 2 7.535 ? ? 2.986 ? bmse000174 2 10 1 7.553 ? ? 2.388 ? bmse000174 2 10 2 7.534 ? ? 3.109 ? bmse000174 2 11 1 1.837 ? ? 1.610 ? bmse000174 2 11 2 4.820 ? ? 3.231 ? bmse000174 2 12 1 5.455 ? ? 2.421 ? bmse000174 2 12 2 4.813 ? ? 2.414 ? bmse000174 2 13 1 5.151 ? ? 5.617 ? bmse000174 2 13 2 4.812 ? ? 2.186 ? bmse000174 2 14 1 4.818 ? ? 2.281 ? bmse000174 2 14 2 4.814 ? ? 2.553 ? bmse000174 2 15 1 5.683 ? ? 2.660 ? bmse000174 2 15 2 4.810 ? ? 2.531 ? bmse000174 2 16 1 2.183 ? ? 2.459 ? bmse000174 2 16 2 2.186 ? ? 2.569 ? bmse000174 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 ? ? 8.089 ? ? ? 1 1 1 ? ? bmse000174 2 1 2 ? ? 8.087 ? ? ? 1 1 1 ? ? bmse000174 2 2 1 ? ? 7.599 ? ? ? 1 1 1 ? ? bmse000174 2 2 2 ? ? 8.087 ? ? ? 1 1 1 ? ? bmse000174 2 3 1 ? ? 8.088 ? ? ? 1 1 1 ? ? bmse000174 2 3 2 ? ? 8.064 ? ? ? 1 1 1 ? ? bmse000174 2 4 1 ? ? 7.599 ? ? ? 1 1 1 ? ? bmse000174 2 4 2 ? ? 8.065 ? ? ? 1 1 1 ? ? bmse000174 2 5 1 ? ? 7.601 ? ? ? 1 1 1 ? ? bmse000174 2 5 2 ? ? 7.598 ? ? ? 1 1 1 ? ? bmse000174 2 6 1 ? ? 8.091 ? ? ? 1 1 1 ? ? bmse000174 2 6 2 ? ? 7.598 ? ? ? 1 1 1 ? ? bmse000174 2 7 1 ? ? 8.091 ? ? ? 1 1 1 ? ? bmse000174 2 7 2 ? ? 7.576 ? ? ? 1 1 1 ? ? bmse000174 2 8 1 ? ? 7.600 ? ? ? 1 1 1 ? ? bmse000174 2 8 2 ? ? 7.576 ? ? ? 1 1 1 ? ? bmse000174 2 9 1 ? ? 8.090 ? ? ? 1 1 1 ? ? bmse000174 2 9 2 ? ? 7.535 ? ? ? 1 1 1 ? ? bmse000174 2 10 1 ? ? 7.553 ? ? ? 1 1 1 ? ? bmse000174 2 10 2 ? ? 7.534 ? ? ? 1 1 1 ? ? bmse000174 2 11 1 ? ? 1.837 ? ? ? 1 1 1 ? ? bmse000174 2 11 2 ? ? 4.820 ? ? ? 1 1 1 ? ? bmse000174 2 12 1 ? ? 5.455 ? ? ? 1 1 1 ? ? bmse000174 2 12 2 ? ? 4.813 ? ? ? 1 1 1 ? ? bmse000174 2 13 1 ? ? 5.151 ? ? ? 1 1 1 ? ? bmse000174 2 13 2 ? ? 4.812 ? ? ? 1 1 1 ? ? bmse000174 2 14 1 ? ? 4.818 ? ? ? 1 1 1 ? ? bmse000174 2 14 2 ? ? 4.814 ? ? ? 1 1 1 ? ? bmse000174 2 15 1 ? ? 5.683 ? ? ? 1 1 1 ? ? bmse000174 2 15 2 ? ? 4.810 ? ? ? 1 1 1 ? ? bmse000174 2 16 1 ? ? 2.183 ? ? ? 1 1 1 ? ? bmse000174 2 16 2 ? ? 2.186 ? ? ? 1 1 1 ? ? bmse000174 2 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 bmse000174 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? 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" ? 22123.8938053097 ? ? bmse000174 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_2 ? ? bmse000174 3 2 $software_4 ? ? bmse000174 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000174 3 2 ? ? bmse000174 3 3 ? ? bmse000174 3 4 ? ? bmse000174 3 5 ? ? bmse000174 3 6 ? ? bmse000174 3 7 ? ? bmse000174 3 8 ? ? bmse000174 3 9 ? ? bmse000174 3 10 ? ? bmse000174 3 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 2.86 ? Height bmse000174 3 2 2.97 ? Height bmse000174 3 3 4.91 ? Height bmse000174 3 4 2.25 ? Height bmse000174 3 5 5.19 ? Height bmse000174 3 6 1.17 ? Height bmse000174 3 7 12.50 ? Height bmse000174 3 8 7.85 ? Height bmse000174 3 9 8.50 ? Height bmse000174 3 10 7.90 ? Height bmse000174 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.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 177.1121 ? ? ? ? bmse000174 3 2 1 175.8429 ? ? ? ? bmse000174 3 3 1 146.1205 ? ? ? ? bmse000174 3 4 1 142.1751 ? ? ? ? bmse000174 3 5 1 140.3992 ? ? ? ? bmse000174 3 6 1 135.1671 ? ? ? ? bmse000174 3 7 1 128.5755 ? ? ? ? bmse000174 3 8 1 122.2003 ? ? ? ? bmse000174 3 9 1 120.5307 ? ? ? ? bmse000174 3 10 1 26.0734 ? ? ? ? bmse000174 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 ? ? 177.1121 ? ? ? 1 1 1 ? ? bmse000174 3 2 1 ? ? 175.8429 ? ? ? 1 1 1 ? ? bmse000174 3 3 1 ? ? 146.1205 ? ? ? 1 1 1 ? ? bmse000174 3 4 1 ? ? 142.1751 ? ? ? 1 1 1 ? ? bmse000174 3 5 1 ? ? 140.3992 ? ? ? 1 1 1 ? ? bmse000174 3 6 1 ? ? 135.1671 ? ? ? 1 1 1 ? ? bmse000174 3 7 1 ? ? 128.5755 ? ? ? 1 1 1 ? ? bmse000174 3 8 1 ? ? 122.2003 ? ? ? 1 1 1 ? ? bmse000174 3 9 1 ? ? 120.5307 ? ? ? 1 1 1 ? ? bmse000174 3 10 1 ? ? 26.0734 ? ? ? 1 1 1 ? ? bmse000174 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000174 3 2 ? ? bmse000174 3 3 ? ? bmse000174 3 4 ? ? bmse000174 3 5 ? ? bmse000174 3 6 ? ? bmse000174 3 7 ? ? bmse000174 3 8 ? ? bmse000174 3 9 ? ? bmse000174 3 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 27.306 ? Height bmse000174 3 2 26.649 ? Height bmse000174 3 3 43.834 ? Height bmse000174 3 4 19.334 ? Height bmse000174 3 5 44.289 ? Height bmse000174 3 6 104.790 ? Height bmse000174 3 7 68.927 ? Height bmse000174 3 8 75.606 ? Height bmse000174 3 9 68.774 ? Height bmse000174 3 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 1 177.137 ? bmse000174 3 2 1 175.867 ? bmse000174 3 3 1 146.141 ? bmse000174 3 4 1 142.195 ? bmse000174 3 5 1 140.426 ? bmse000174 3 6 1 128.594 ? bmse000174 3 7 1 122.226 ? bmse000174 3 8 1 120.554 ? bmse000174 3 9 1 26.094 ? bmse000174 3 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 bmse000174 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? 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" ? 22123.8938053097 ? ? bmse000174 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 ? ? bmse000174 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000174 4 2 ? ? bmse000174 4 3 ? ? bmse000174 4 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 11.58 ? Height bmse000174 4 2 7.20 ? Height bmse000174 4 3 6.74 ? Height bmse000174 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.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 128.5779 ? ? ? ? bmse000174 4 2 1 122.2028 ? ? ? ? bmse000174 4 3 1 120.5339 ? ? ? ? bmse000174 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 ? ? 128.5779 ? ? ? 1 1 1 ? ? bmse000174 4 2 1 ? ? 122.2028 ? ? ? 1 1 1 ? ? bmse000174 4 3 1 ? ? 120.5339 ? ? ? 1 1 1 ? ? bmse000174 4 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 bmse000174 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? 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" ? 22123.8938053097 ? ? bmse000174 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 2 $software_2 ? ? bmse000174 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000174 5 2 ? ? bmse000174 5 3 ? ? bmse000174 5 4 ? ? bmse000174 5 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 8.50 ? Height bmse000174 5 2 5.11 ? Height bmse000174 5 3 4.91 ? Height bmse000174 5 4 5.43 ? Height bmse000174 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.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 128.5781 ? ? ? ? bmse000174 5 2 1 122.2033 ? ? ? ? bmse000174 5 3 1 120.5338 ? ? ? ? bmse000174 5 4 1 26.0755 ? ? ? ? bmse000174 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 ? ? 128.5781 ? ? ? 1 1 1 ? ? bmse000174 5 2 1 ? ? 122.2033 ? ? ? 1 1 1 ? ? bmse000174 5 3 1 ? ? 120.5338 ? ? ? 1 1 1 ? ? bmse000174 5 4 1 ? ? 26.0755 ? ? ? 1 1 1 ? ? bmse000174 5 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 bmse000174 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? 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" ? 4807.69230769231 ? ? bmse000174 6 2 C 13 "Full C" ? 22123.8938053097 ? ? bmse000174 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 ? ? bmse000174 6 3 $software_3 ? ? bmse000174 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000174 6 2 ? ? bmse000174 6 3 ? ? bmse000174 6 4 ? ? bmse000174 6 5 ? ? bmse000174 6 6 ? ? bmse000174 6 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 6.795586e+08 ? Height bmse000174 6 1 3.554258e+09 ? Volume bmse000174 6 2 7.145609e+08 ? Height bmse000174 6 2 3.510275e+09 ? Volume bmse000174 6 3 5.523569e+08 ? Height bmse000174 6 3 3.401057e+09 ? Volume bmse000174 6 4 5.328081e+08 ? Height bmse000174 6 4 3.889858e+09 ? Volume bmse000174 6 5 1.156860e+09 ? Height bmse000174 6 5 7.009056e+09 ? Volume bmse000174 6 6 1.516441e+09 ? Height bmse000174 6 6 7.211121e+09 ? Volume bmse000174 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.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 128.584 ? ? 2.370 ? bmse000174 6 1 2 8.087 ? ? 2.609 ? bmse000174 6 2 1 128.576 ? ? 2.249 ? bmse000174 6 2 2 8.064 ? ? 2.625 ? bmse000174 6 3 1 122.197 ? ? 2.295 ? bmse000174 6 3 2 7.598 ? ? 3.295 ? bmse000174 6 4 1 122.201 ? ? 2.323 ? bmse000174 6 4 2 7.575 ? ? 3.459 ? bmse000174 6 5 1 120.531 ? ? 2.339 ? bmse000174 6 5 2 7.533 ? ? 3.062 ? bmse000174 6 6 1 26.081 ? ? 2.251 ? bmse000174 6 6 2 2.185 ? ? 2.597 ? bmse000174 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 ? ? 128.584 ? ? ? 1 1 1 ? ? bmse000174 6 1 2 ? ? 8.087 ? ? ? 1 1 1 ? ? bmse000174 6 2 1 ? ? 128.576 ? ? ? 1 1 1 ? ? bmse000174 6 2 2 ? ? 8.064 ? ? ? 1 1 1 ? ? bmse000174 6 3 1 ? ? 122.197 ? ? ? 1 1 1 ? ? bmse000174 6 3 2 ? ? 7.598 ? ? ? 1 1 1 ? ? bmse000174 6 4 1 ? ? 122.201 ? ? ? 1 1 1 ? ? bmse000174 6 4 2 ? ? 7.575 ? ? ? 1 1 1 ? ? bmse000174 6 5 1 ? ? 120.531 ? ? ? 1 1 1 ? ? bmse000174 6 5 2 ? ? 7.533 ? ? ? 1 1 1 ? ? bmse000174 6 6 1 ? ? 26.081 ? ? ? 1 1 1 ? ? bmse000174 6 6 2 ? ? 2.185 ? ? ? 1 1 1 ? ? bmse000174 6 stop_ save_