data_bmse000223 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000223 _Entry.Title 4_nitrophenol _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 4_nitrophenol 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 ? ? bmse000223 2 Ian Lewis ? ? bmse000223 3 Gareth Westler ? ? bmse000223 4 Mark Anderson E. ? bmse000223 5 John Markley L. ? bmse000223 stop_ loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID metabolomics "Madison Metabolomics Consortium" MMC bmse000223 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID ? ? bmse000223 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID ? ? bmse000223 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" bmse000223 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000223 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000223 4 2007-10-03 2007-10-03 update Author "Transitions provided by Gareth Westler" bmse000223 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000223 6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000223 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000223 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000223 _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. ? bmse000223 1 2 T. Barrett T. ? ? bmse000223 1 3 D. Benson D. A. ? bmse000223 1 4 S. Bryant S. H. ? bmse000223 1 5 K. Canese K. ? ? bmse000223 1 6 V. Chetvenin V. ? ? bmse000223 1 7 D. Church D. M. ? bmse000223 1 8 M. DiCuccio M. ? ? bmse000223 1 9 R. Edgar R. ? ? bmse000223 1 10 S. Federhen S. ? ? bmse000223 1 11 L. Geer L. Y. ? bmse000223 1 12 W. Helmberg W. ? ? bmse000223 1 13 Y. Kapustin Y. ? ? bmse000223 1 14 D. Kenton D. L. ? bmse000223 1 15 O. Khovayko O. ? ? bmse000223 1 16 D. Lipman D. J. ? bmse000223 1 17 T. Madden T. L. ? bmse000223 1 18 D. Maglott D. R. ? bmse000223 1 19 J. Ostell J. ? ? bmse000223 1 20 K. Pruitt K. D. ? bmse000223 1 21 G. Schuler G. D. ? bmse000223 1 22 L. Schriml L. M. ? bmse000223 1 23 E. Sequeira E. ? ? bmse000223 1 24 S. Sherry S. T. ? bmse000223 1 25 K. Sirotkin K. ? ? bmse000223 1 26 A. Souvorov A. ? ? bmse000223 1 27 G. Starchenko G. ? ? bmse000223 1 28 T. Suzek T. O. ? bmse000223 1 29 R. Tatusov R. ? ? bmse000223 1 30 T. Tatusova T. A. ? bmse000223 1 31 L. Bagner L. ? ? bmse000223 1 32 E. Yaschenko E. ? ? bmse000223 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000223 _Assembly.ID 1 _Assembly.Name 4_nitrophenol _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 4_nitrophenol 1 $4_nitrophenol yes native no no "." "." "." bmse000223 1 stop_ save_ save_4_nitrophenol _Entity.Sf_category entity _Entity.Sf_framecode 4_nitrophenol _Entity.Entry_ID bmse000223 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 4-Nitrophenol _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 bmse000223 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000223 _Chem_comp.ID 1 _Chem_comp.Name 4-Nitrophenol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H ; _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 'C6 H5 N O3' _Chem_comp.Formula_weight 139.1088000000 _Chem_comp.Formula_mono_iso_wt_nat 139.026943032 _Chem_comp.Formula_mono_iso_wt_13C 145.047072059 _Chem_comp.Formula_mono_iso_wt_15N 140.023977925 _Chem_comp.Formula_mono_iso_wt_13C_15N 145.047072059 _Chem_comp.Image_file_name standards/4_nitrophenol/lit/4127.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/4_nitrophenol/lit/4127.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 "4-Nitrofenol [Dutch]" synonym bmse000223 1 "Paranitrofenol [Dutch]" synonym bmse000223 1 Paranitrophenol synonym bmse000223 1 "Phenol, 4-nitro-" synonym bmse000223 1 p-Hydroxynitrobenzene synonym bmse000223 1 "Paranitrophenol [French,German]" synonym bmse000223 1 "Paranitrofenolo [Italian]" synonym bmse000223 1 UN1663 synonym bmse000223 1 4-Hydroxynitrobenzene synonym bmse000223 1 4-Nitrophenol synonym bmse000223 1 Niphen synonym bmse000223 1 p-Nitrophenol synonym bmse000223 1 4-NITROPHENOL synonym bmse000223 1 "RCRA waste no. U170" synonym bmse000223 1 "RCRA waste number U170" synonym bmse000223 1 PNP synonym bmse000223 1 "p-Nitrofenol [Czech]" synonym bmse000223 1 NCI-C55992 synonym bmse000223 1 "Caswell No. 603" synonym bmse000223 1 "EPA Pesticide Chemical Code 056301" synonym bmse000223 1 "p-Nitrophenol [UN1663] [Poison]" synonym bmse000223 1 AI3-04856 synonym bmse000223 1 "Phenol, p-nitro-" synonym bmse000223 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID 4-nitrophenol IUPAC bmse000223 1 4-nitrophenol IUPAC_TRADITIONAL bmse000223 1 4-nitrophenol IUPAC_CAS bmse000223 1 4-nitrophenol IUPAC_OPENEYE bmse000223 1 4-nitrophenol IUPAC_SYSTEMATIC bmse000223 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric C1=CC(=CC=C1[N+](=O)[O-])O bmse000223 1 Canonical C1=CC(=CC=C1[N+](=O)[O-])O bmse000223 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 ? ? ? ? 2.0000 0.4050 bmse000223 1 C2 C ? ? ? ? 3.7321 0.4050 bmse000223 1 C3 C ? ? ? ? 2.0000 -0.5950 bmse000223 1 C4 C ? ? ? ? 3.7321 -0.5950 bmse000223 1 C5 C ? ? ? ? 2.8660 0.9050 bmse000223 1 C6 C ? ? ? ? 2.8660 -1.0950 bmse000223 1 N7 N ? ? ? ? 2.8660 1.9050 bmse000223 1 O8 O ? ? ? ? 2.8660 -2.0950 bmse000223 1 O9 O ? ? ? ? 3.7321 2.4050 bmse000223 1 O10 O ? ? ? ? 2.0000 2.4050 bmse000223 1 H11 H ? ? ? ? 1.4631 0.7150 bmse000223 1 H12 H ? ? ? ? 4.2690 0.7150 bmse000223 1 H13 H ? ? ? ? 1.4631 -0.9050 bmse000223 1 H14 H ? ? ? ? 4.2690 -0.9050 bmse000223 1 H15 H ? ? ? ? 2.3291 -2.4050 bmse000223 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 bmse000223 1 C2 C2 BMRB bmse000223 1 C3 C3 BMRB bmse000223 1 C4 C4 BMRB bmse000223 1 C5 C5 BMRB bmse000223 1 C6 C6 BMRB bmse000223 1 N7 N7 BMRB bmse000223 1 O8 O8 BMRB bmse000223 1 O9 O9 BMRB bmse000223 1 O10 O10 BMRB bmse000223 1 H11 H11 BMRB bmse000223 1 H12 H12 BMRB bmse000223 1 H13 H13 BMRB bmse000223 1 H14 H14 BMRB bmse000223 1 H15 H15 BMRB bmse000223 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 DOUB C1 C3 ? bmse000223 1 2 covalent SING C1 C5 ? bmse000223 1 3 covalent SING C1 H11 ? bmse000223 1 4 covalent SING C2 C4 ? bmse000223 1 5 covalent DOUB C2 C5 ? bmse000223 1 6 covalent SING C2 H12 ? bmse000223 1 7 covalent SING C3 C6 ? bmse000223 1 8 covalent SING C3 H13 ? bmse000223 1 9 covalent DOUB C4 C6 ? bmse000223 1 10 covalent SING C4 H14 ? bmse000223 1 11 covalent SING C5 N7 ? bmse000223 1 12 covalent SING C6 O8 ? bmse000223 1 13 covalent SING N7 O9 ? bmse000223 1 14 covalent DOUB N7 O10 ? bmse000223 1 15 covalent SING O8 H15 ? bmse000223 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 150548 sid ? 4-Nitrophenol ? "matching entry" ? bmse000223 1 no PubChem 980 cid ? 4-Nitrophenol ? "matching entry" ? bmse000223 1 no PubChem 4127 sid ? 4-Nitrophenol ? "matching entry" ? bmse000223 1 no KEGG C00870 "compound ID" ? 4-Nitrophenol ? "matching entry" ? bmse000223 1 no "CAS Registry" 100-02-7 "registry number" ? 4-Nitrophenol ? "matching entry" ? bmse000223 1 no "CAS Registry" 22098-38-0 "registry number" ? 4-Nitrophenol ? "matching entry" ? bmse000223 1 no "CAS Registry" 57936-22-8 "registry number" ? 4-Nitrophenol ? "matching entry" ? bmse000223 1 no "CAS Registry" 64047-79-6 "registry number" ? 4-Nitrophenol ? "matching entry" ? bmse000223 1 no "CAS Registry" 64047-80-9 "registry number" ? 4-Nitrophenol ? "matching entry" ? bmse000223 1 no "CAS Registry" 64047-81-0 "registry number" ? 4-Nitrophenol ? "matching entry" ? bmse000223 1 no "CAS Registry" 64047-82-1 "registry number" ? 4-Nitrophenol ? "matching entry" ? bmse000223 1 no "CAS Registry" 64047-83-2 "registry number" ? 4-Nitrophenol ? "matching entry" ? bmse000223 1 no "CAS Registry" 64070-86-6 "registry number" ? 4-Nitrophenol ? "matching entry" ? bmse000223 1 no "CAS Registry" 824-78-2 "registry number" ? 4-Nitrophenol ? "matching entry" ? bmse000223 1 no CHEBI 16836 ? ? 4-Nitrophenol ? "matching entry" ? bmse000223 1 no NSC 1317 ? ? 4-Nitrophenol ? "matching entry" ? bmse000223 1 no CCRIS 2316 ? ? 4-Nitrophenol ? "matching entry" ? bmse000223 1 no HSDB 1157 ? ? 4-Nitrophenol ? "matching entry" ? bmse000223 1 no EINECS 202-811-7 ? ? 4-Nitrophenol ? "matching entry" ? bmse000223 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 bmse000223 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000223 _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 4-Nitrophenol "natural abundance" 1 $4_nitrophenol ? Solute 100 ? ? mM ? Adrich 4-Nitrophenol 13,023-0 bmse000223 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000223 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000223 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000223 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000223 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 bmse000223 _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 bmse000223 1 temperature 298 ? K bmse000223 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000223 _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" ? ? bmse000223 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000223 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000223 _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" ? ? bmse000223 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000223 2 Processing bmse000223 2 "Data analysis" bmse000223 2 "Peak picking" bmse000223 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000223 _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" ? ? bmse000223 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000223 3 "Peak picking" bmse000223 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000223 _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." ? ? bmse000223 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000223 4 "Peak picking" bmse000223 4 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000223 _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 bmse000223 _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 ? ? bmse000223 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000223 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000223 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000223 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000223 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000223 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 ? bmse000223 1 1 1H.list "Peak lists" peak_lists ? bmse000223 1 1 1H.png "Spectral image" spectra_png ? bmse000223 1 2 ? "Time-domain (raw spectral data)" HH_TOCSY ? bmse000223 1 2 HH_TOCSY.list "Peak lists" peak_lists ? bmse000223 1 2 HH_TOCSY.png "Spectral image" spectra_png ? bmse000223 1 3 ? "Time-domain (raw spectral data)" 13C ? bmse000223 1 3 13C.list "Peak lists" peak_lists ? bmse000223 1 3 13C.png "Spectral image" spectra_png ? bmse000223 1 4 ? "Time-domain (raw spectral data)" DEPT_90 ? bmse000223 1 4 DEPT_90.list "Peak lists" peak_lists ? bmse000223 1 4 DEPT_90.png "Spectral image" spectra_png ? bmse000223 1 5 ? "Time-domain (raw spectral data)" DEPT_135 ? bmse000223 1 5 DEPT_135.list "Peak lists" peak_lists ? bmse000223 1 5 DEPT_135.png "Spectral image" spectra_png ? bmse000223 1 6 ? "Time-domain (raw spectral data)" 1H_13C_HSQC ? bmse000223 1 6 1H_13C_HSQC.list "Peak lists" peak_lists ? bmse000223 1 6 1H_13C_HSQC.png "Spectral image" spectra_png ? bmse000223 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 bmse000223 _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 ? ? ? bmse000223 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000223 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 bmse000223 _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 ? ? bmse000223 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 ? ? bmse000223 1 2 $software_4 ? ? bmse000223 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000223 1 2 ? ? bmse000223 1 3 ? ? bmse000223 1 4 ? ? bmse000223 1 5 ? ? bmse000223 1 6 ? ? bmse000223 1 7 ? ? bmse000223 1 8 ? ? bmse000223 1 9 ? ? bmse000223 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 6.42 ? Height bmse000223 1 2 8.44 ? Height bmse000223 1 3 5.33 ? Height bmse000223 1 4 7.55 ? Height bmse000223 1 5 5.95 ? Height bmse000223 1 6 8.10 ? Height bmse000223 1 7 12.50 ? Height bmse000223 1 8 11.30 ? Height bmse000223 1 9 0.59 ? Height bmse000223 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 8.0680 ? ? ? ? bmse000223 1 2 1 8.0571 ? ? ? ? bmse000223 1 3 1 8.0512 ? ? ? ? bmse000223 1 4 1 8.0452 ? ? ? ? bmse000223 1 5 1 8.0391 ? ? ? ? bmse000223 1 6 1 8.0339 ? ? ? ? bmse000223 1 7 1 6.6879 ? ? ? ? bmse000223 1 8 1 6.6650 ? ? ? ? bmse000223 1 9 1 4.7781 ? ? ? ? bmse000223 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 ? ? 8.0680 ? ? ? 1 1 1 ? ? bmse000223 1 2 1 ? ? 8.0571 ? ? ? 1 1 1 ? ? bmse000223 1 3 1 ? ? 8.0512 ? ? ? 1 1 1 ? ? bmse000223 1 4 1 ? ? 8.0452 ? ? ? 1 1 1 ? ? bmse000223 1 5 1 ? ? 8.0391 ? ? ? 1 1 1 ? ? bmse000223 1 6 1 ? ? 8.0339 ? ? ? 1 1 1 ? ? bmse000223 1 7 1 ? ? 6.6879 ? ? ? 1 1 1 ? ? bmse000223 1 8 1 ? ? 6.6650 ? ? ? 1 1 1 ? ? bmse000223 1 9 1 ? ? 4.7781 ? ? ? 1 1 1 ? ? bmse000223 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 ? ? bmse000223 1 2 ? ? bmse000223 1 3 ? ? bmse000223 1 4 ? ? bmse000223 1 5 ? ? bmse000223 1 6 ? ? bmse000223 1 7 ? ? bmse000223 1 8 ? ? bmse000223 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 1.839 ? Height bmse000223 1 2 2.587 ? Height bmse000223 1 3 1.618 ? Height bmse000223 1 4 2.348 ? Height bmse000223 1 5 1.880 ? Height bmse000223 1 6 2.649 ? Height bmse000223 1 7 3.888 ? Height bmse000223 1 8 3.607 ? Height bmse000223 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 8.068 ? bmse000223 1 2 1 8.058 ? bmse000223 1 3 1 8.052 ? bmse000223 1 4 1 8.045 ? bmse000223 1 5 1 8.039 ? bmse000223 1 6 1 8.034 ? bmse000223 1 7 1 6.688 ? bmse000223 1 8 1 6.665 ? bmse000223 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 bmse000223 _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 ? ? bmse000223 2 2 H 1 "Full H" ? 4807.69230769231 ? ? bmse000223 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 ? ? bmse000223 2 3 $software_3 ? ? bmse000223 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000223 2 2 ? ? bmse000223 2 3 ? ? bmse000223 2 4 ? ? bmse000223 2 5 ? ? bmse000223 2 6 ? ? bmse000223 2 7 ? ? bmse000223 2 8 ? ? bmse000223 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 2.810814e+06 ? Height bmse000223 2 1 3.121734e+07 ? Volume bmse000223 2 2 4.824520e+06 ? Height bmse000223 2 2 5.060157e+07 ? Volume bmse000223 2 3 3.161668e+06 ? Height bmse000223 2 3 3.101603e+07 ? Volume bmse000223 2 4 4.795005e+06 ? Height bmse000223 2 4 5.156596e+07 ? Volume bmse000223 2 5 5.502972e+06 ? Height bmse000223 2 5 3.517826e+07 ? Volume bmse000223 2 6 3.999112e+06 ? Height bmse000223 2 6 2.672752e+07 ? Volume bmse000223 2 7 5.097068e+06 ? Height bmse000223 2 7 3.492984e+07 ? Volume bmse000223 2 8 3.872773e+06 ? Height bmse000223 2 8 2.792158e+07 ? Volume bmse000223 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 8.057 ? ? 2.093 ? bmse000223 2 1 2 8.066 ? ? 4.876 ? bmse000223 2 2 1 6.684 ? ? 2.195 ? bmse000223 2 2 2 8.066 ? ? 4.104 ? bmse000223 2 3 1 8.057 ? ? 2.117 ? bmse000223 2 3 2 8.047 ? ? 4.180 ? bmse000223 2 4 1 6.683 ? ? 2.173 ? bmse000223 2 4 2 8.045 ? ? 4.548 ? bmse000223 2 5 1 8.057 ? ? 2.236 ? bmse000223 2 5 2 6.694 ? ? 2.971 ? bmse000223 2 6 1 6.684 ? ? 2.266 ? bmse000223 2 6 2 6.693 ? ? 3.025 ? bmse000223 2 7 1 8.057 ? ? 2.176 ? bmse000223 2 7 2 6.672 ? ? 3.266 ? bmse000223 2 8 1 6.684 ? ? 2.185 ? bmse000223 2 8 2 6.672 ? ? 3.447 ? bmse000223 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 ? ? 8.057 ? ? ? 1 1 1 ? ? bmse000223 2 1 2 ? ? 8.066 ? ? ? 1 1 1 ? ? bmse000223 2 2 1 ? ? 6.684 ? ? ? 1 1 1 ? ? bmse000223 2 2 2 ? ? 8.066 ? ? ? 1 1 1 ? ? bmse000223 2 3 1 ? ? 8.057 ? ? ? 1 1 1 ? ? bmse000223 2 3 2 ? ? 8.047 ? ? ? 1 1 1 ? ? bmse000223 2 4 1 ? ? 6.683 ? ? ? 1 1 1 ? ? bmse000223 2 4 2 ? ? 8.045 ? ? ? 1 1 1 ? ? bmse000223 2 5 1 ? ? 8.057 ? ? ? 1 1 1 ? ? bmse000223 2 5 2 ? ? 6.694 ? ? ? 1 1 1 ? ? bmse000223 2 6 1 ? ? 6.684 ? ? ? 1 1 1 ? ? bmse000223 2 6 2 ? ? 6.693 ? ? ? 1 1 1 ? ? bmse000223 2 7 1 ? ? 8.057 ? ? ? 1 1 1 ? ? bmse000223 2 7 2 ? ? 6.672 ? ? ? 1 1 1 ? ? bmse000223 2 8 1 ? ? 6.684 ? ? ? 1 1 1 ? ? bmse000223 2 8 2 ? ? 6.672 ? ? ? 1 1 1 ? ? bmse000223 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 bmse000223 _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 ? ? bmse000223 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 ? ? bmse000223 3 2 $software_4 ? ? bmse000223 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000223 3 2 ? ? bmse000223 3 3 ? ? bmse000223 3 4 ? ? bmse000223 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 12.50 ? Height bmse000223 3 2 12.29 ? Height bmse000223 3 3 8.51 ? Height bmse000223 3 4 10.79 ? Height bmse000223 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 1 130.0111 ? ? ? ? bmse000223 3 2 1 129.9947 ? ? ? ? bmse000223 3 3 1 120.3011 ? ? ? ? bmse000223 3 4 1 120.2591 ? ? ? ? bmse000223 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 ? ? 130.0111 ? ? ? 1 1 1 ? ? bmse000223 3 2 1 ? ? 129.9947 ? ? ? 1 1 1 ? ? bmse000223 3 3 1 ? ? 120.3011 ? ? ? 1 1 1 ? ? bmse000223 3 4 1 ? ? 120.2591 ? ? ? 1 1 1 ? ? bmse000223 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 ? ? bmse000223 3 2 ? ? bmse000223 3 3 ? ? bmse000223 3 4 ? ? bmse000223 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 97.922 ? Height bmse000223 3 2 95.813 ? Height bmse000223 3 3 64.612 ? Height bmse000223 3 4 91.802 ? Height bmse000223 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 1 130.033 ? bmse000223 3 2 1 130.023 ? bmse000223 3 3 1 120.324 ? bmse000223 3 4 1 120.282 ? bmse000223 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 bmse000223 _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 ? ? bmse000223 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 ? ? bmse000223 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000223 4 2 ? ? bmse000223 4 3 ? ? bmse000223 4 4 ? ? bmse000223 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 10.11 ? Height bmse000223 4 2 11.51 ? Height bmse000223 4 3 7.22 ? Height bmse000223 4 4 9.40 ? Height bmse000223 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 1 130.0154 ? ? ? ? bmse000223 4 2 1 129.9958 ? ? ? ? bmse000223 4 3 1 120.3034 ? ? ? ? bmse000223 4 4 1 120.2639 ? ? ? ? bmse000223 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 ? ? 130.0154 ? ? ? 1 1 1 ? ? bmse000223 4 2 1 ? ? 129.9958 ? ? ? 1 1 1 ? ? bmse000223 4 3 1 ? ? 120.3034 ? ? ? 1 1 1 ? ? bmse000223 4 4 1 ? ? 120.2639 ? ? ? 1 1 1 ? ? bmse000223 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 bmse000223 _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 ? ? bmse000223 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 ? ? bmse000223 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000223 5 2 ? ? bmse000223 5 3 ? ? bmse000223 5 4 ? ? bmse000223 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 7.55 ? Height bmse000223 5 2 8.50 ? Height bmse000223 5 3 5.25 ? Height bmse000223 5 4 7.32 ? Height bmse000223 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 1 130.0168 ? ? ? ? bmse000223 5 2 1 129.9949 ? ? ? ? bmse000223 5 3 1 120.3058 ? ? ? ? bmse000223 5 4 1 120.2622 ? ? ? ? bmse000223 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 ? ? 130.0168 ? ? ? 1 1 1 ? ? bmse000223 5 2 1 ? ? 129.9949 ? ? ? 1 1 1 ? ? bmse000223 5 3 1 ? ? 120.3058 ? ? ? 1 1 1 ? ? bmse000223 5 4 1 ? ? 120.2622 ? ? ? 1 1 1 ? ? bmse000223 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 bmse000223 _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 ? ? bmse000223 6 2 C 13 "Full C" ? 22123.8938053097 ? ? bmse000223 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 ? ? bmse000223 6 3 $software_3 ? ? bmse000223 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000223 6 2 ? ? bmse000223 6 3 ? ? bmse000223 6 4 ? ? bmse000223 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 2.078811e+08 ? Height bmse000223 6 1 1.530784e+09 ? Volume bmse000223 6 2 2.159468e+08 ? Height bmse000223 6 2 1.501278e+09 ? Volume bmse000223 6 3 2.350954e+08 ? Height bmse000223 6 3 1.533144e+09 ? Volume bmse000223 6 4 2.255033e+08 ? Height bmse000223 6 4 1.451359e+09 ? Volume bmse000223 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 1 130.003 ? ? 2.290 ? bmse000223 6 1 2 8.067 ? ? 3.274 ? bmse000223 6 2 1 130.003 ? ? 2.272 ? bmse000223 6 2 2 8.045 ? ? 3.265 ? bmse000223 6 3 1 120.285 ? ? 2.609 ? bmse000223 6 3 2 6.694 ? ? 2.576 ? bmse000223 6 4 1 120.287 ? ? 2.530 ? bmse000223 6 4 2 6.672 ? ? 2.806 ? bmse000223 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 ? ? 130.003 ? ? ? 1 1 1 ? ? bmse000223 6 1 2 ? ? 8.067 ? ? ? 1 1 1 ? ? bmse000223 6 2 1 ? ? 130.003 ? ? ? 1 1 1 ? ? bmse000223 6 2 2 ? ? 8.045 ? ? ? 1 1 1 ? ? bmse000223 6 3 1 ? ? 120.285 ? ? ? 1 1 1 ? ? bmse000223 6 3 2 ? ? 6.694 ? ? ? 1 1 1 ? ? bmse000223 6 4 1 ? ? 120.287 ? ? ? 1 1 1 ? ? bmse000223 6 4 2 ? ? 6.672 ? ? ? 1 1 1 ? ? bmse000223 6 stop_ save_