data_bmse011612 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011612 _Entry.Title ; NMR quality control of fragment libraries for screening ; _Entry.Type 'compound library' _Entry.Version_type original _Entry.Submission_date 2020-09-15 _Entry.Accession_date 2020-09-15 _Entry.Last_release_date 2020-09-15 _Entry.Original_release_date 2020-09-15 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.12018/bmse011612 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011612 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Sridhar Sreeramulu S. . bmse011612 2 Christian Richter C. . bmse011612 3 Till Kuehn T. . bmse011612 4 Kamal Azzaoui K. . bmse011612 5 Marcel Blommers M. J.J. bmse011612 6 Rebecca 'Del Conte' R. . bmse011612 7 Marco Fragai M. . bmse011612 8 Nils Trieloff N. . bmse011612 9 Peter Schmieder P. . bmse011612 10 Marc Nazare M. . bmse011612 11 Edgar Specker E. . bmse011612 12 Vladimir Ivanov V. . bmse011612 13 Hartmut Oschkinat H. . bmse011612 14 Lucia Banci L. . bmse011612 15 Harald Schwalbe H. . bmse011612 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011612 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011612 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 9 bmse011612 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 NMR-STAR 3.2.11.4 2020-09-15 . original author . bmse011612 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011612.sdf sdf na 'Structure Definition File' bmse011612 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011612 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.DOI 10.1007/s10858-020-00327-9 _Citation.Title ; NMR quality control of fragment libraries for screening ; _Citation.Status published _Citation.Type 'open access' _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Year 2020 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sridhar Sreeramulu S. . bmse011612 1 2 Christian Richter C. . bmse011612 1 3 Till Kuehn T. . bmse011612 1 4 Kamal Azzaoui K. . bmse011612 1 5 Marcel Blommers M. J.J. bmse011612 1 6 Rebecca 'Del Conte' R. . bmse011612 1 7 Marco Fragai M. . bmse011612 1 8 Nils Trieloff N. . bmse011612 1 9 Peter Schmieder P. . bmse011612 1 10 Marc Nazare M. . bmse011612 1 11 Edgar Specker E. . bmse011612 1 12 Vladimir Ivanov V. . bmse011612 1 13 Hartmut Oschkinat H. . bmse011612 1 14 Lucia Banci L. . bmse011612 1 15 Harald Schwalbe H. . bmse011612 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011612 _Assembly.ID 1 _Assembly.Name (3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-amine _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state na loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Z1346370629 1 $entity_1 yes native no no bmse011612 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 Z1346370629 C1 C bmse011612 1 2 1 1 1 1 Z1346370629 C2 C bmse011612 1 3 1 1 1 1 Z1346370629 C3 C bmse011612 1 4 1 1 1 1 Z1346370629 C4 C bmse011612 1 5 1 1 1 1 Z1346370629 C5 C bmse011612 1 6 1 1 1 1 Z1346370629 C6 C bmse011612 1 7 1 1 1 1 Z1346370629 C7 C bmse011612 1 8 1 1 1 1 Z1346370629 N8 N bmse011612 1 9 1 1 1 1 Z1346370629 N9 N bmse011612 1 10 1 1 1 1 Z1346370629 O10 O bmse011612 1 11 1 1 1 1 Z1346370629 O11 O bmse011612 1 12 1 1 1 1 Z1346370629 S12 S bmse011612 1 13 1 1 1 1 Z1346370629 H13 H bmse011612 1 14 1 1 1 1 Z1346370629 H14 H bmse011612 1 15 1 1 1 1 Z1346370629 H15 H bmse011612 1 16 1 1 1 1 Z1346370629 H16 H bmse011612 1 17 1 1 1 1 Z1346370629 H17 H bmse011612 1 18 1 1 1 1 Z1346370629 H18 H bmse011612 1 19 1 1 1 1 Z1346370629 H19 H bmse011612 1 20 1 1 1 1 Z1346370629 H20 H bmse011612 1 21 1 1 1 1 Z1346370629 H21 H bmse011612 1 22 1 1 1 1 Z1346370629 H22 H bmse011612 1 23 1 1 1 1 Z1346370629 H23 H bmse011612 1 24 1 1 1 1 Z1346370629 H24 H bmse011612 1 25 1 1 1 1 Z1346370629 H25 H bmse011612 1 26 1 1 1 1 Z1346370629 H26 H bmse011612 1 27 1 1 1 1 Z1346370629 H27 H bmse011612 1 28 1 1 1 1 Z1346370629 H28 H bmse011612 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011612 _Entity.ID 1 _Entity.Name (3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-amine _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z1346370629 _Entity.Nonpolymer_comp_label $chem_comp_1 _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 192.27913999999984 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 Z1346370629 $chem_comp_1 bmse011612 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse011612 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na na yes na na na na na bmse011612 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse011612 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 'chemical synthesis' bmse011612 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse011612 _Chem_comp.ID Z1346370629 _Chem_comp.Provenance iNEXT _Chem_comp.Name (3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-amine _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 28 _Chem_comp.Number_atoms_nh 12 _Chem_comp.InChI_code InChI=1S/C7H16N2O2S/c1-6-5-9(12(2,10)11)4-3-7(6)8/h6-7H,3-5,8H2,1-2H3/t6-,7+/m1/s1 _Chem_comp.Synonyms P7_D05 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C7H16N2O2S _Chem_comp.Formula_weight 192.27913999999984 _Chem_comp.Formula_mono_iso_wt_nat 192.093248762 _Chem_comp.Formula_mono_iso_wt_13C 199.11673262800002 _Chem_comp.Formula_mono_iso_wt_15N 194.087318548 _Chem_comp.Formula_mono_iso_wt_13C_15N 201.11080241400003 _Chem_comp.Image_file_name bmse011612.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011612.sdf _Chem_comp.Struct_file_format sdf loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=S(=O)(N1CCC(N)C(C)C1)C SMILES Bruker_TopSpin_FBS na bmse011612 Z1346370629 CC1CN(S(C)(=O)=O)CCC1N SMILES_CANONICAL RDKit 2017.09.3 bmse011612 Z1346370629 CC1CN(S(C)(=O)=O)CCC1N SMILES_ISOMERIC RDKit 2017.09.3 bmse011612 Z1346370629 CC1CN(S(C)(=O)=O)CCC1N SMILES RDKit 2017.09.3 bmse011612 Z1346370629 N[C@H]1CCN(C[C@H]1C)S(=O)(=O)C SMILES_CANONICAL OpenBabel 2.3.2 bmse011612 Z1346370629 N[C@H]1CCN(C[C@H]1C)S(=O)(=O)C SMILES OpenBabel 2.3.2 bmse011612 Z1346370629 InChI=1S/C7H16N2O2S/c1-6-5-9(12(2,10)11)4-3-7(6)8/h6-7H,3-5,8H2,1-2H3/t6-,7+/m1/s1 InChI OpenBabel 2.3.2 bmse011612 Z1346370629 FRNHPJXWQSBQMR-RQJHMYQMSA-N InChI_KEY OpenBabel 2.3.2 bmse011612 Z1346370629 InChI=1S/C7H16N2O2S/c1-6-5-9(12(2,10)11)4-3-7(6)8/h6-7H,3-5,8H2,1-2H3/t6-,7+/m1/s1 InChI ALATIS na bmse011612 Z1346370629 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C N 0 no 1 bmse011612 Z1346370629 C2 C N 0 no 2 bmse011612 Z1346370629 C3 C N 0 no 3 bmse011612 Z1346370629 C4 C N 0 no 4 bmse011612 Z1346370629 C5 C N 0 no 5 bmse011612 Z1346370629 C6 C N 0 no 6 bmse011612 Z1346370629 C7 C N 0 no 7 bmse011612 Z1346370629 N8 N N 0 no 8 bmse011612 Z1346370629 N9 N N 0 no 9 bmse011612 Z1346370629 O10 O N 0 no 10 bmse011612 Z1346370629 O11 O N 0 no 11 bmse011612 Z1346370629 S12 S N 0 no 12 bmse011612 Z1346370629 H13 H N 0 no 13 bmse011612 Z1346370629 H14 H N 0 no 14 bmse011612 Z1346370629 H15 H N 0 no 15 bmse011612 Z1346370629 H16 H N 0 no 16 bmse011612 Z1346370629 H17 H N 0 no 17 bmse011612 Z1346370629 H18 H N 0 no 18 bmse011612 Z1346370629 H19 H N 0 no 19 bmse011612 Z1346370629 H20 H N 0 no 20 bmse011612 Z1346370629 H21 H N 0 no 21 bmse011612 Z1346370629 H22 H N 0 no 22 bmse011612 Z1346370629 H23 H N 0 no 23 bmse011612 Z1346370629 H24 H N 0 no 24 bmse011612 Z1346370629 H25 H N 0 no 25 bmse011612 Z1346370629 H26 H N 0 no 26 bmse011612 Z1346370629 H27 H N 0 no 27 bmse011612 Z1346370629 H28 H N 0 no 28 bmse011612 Z1346370629 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C12 C1 bmse011612 Z1346370629 author C10 C2 bmse011612 Z1346370629 author C8 C3 bmse011612 Z1346370629 author C7 C4 bmse011612 Z1346370629 author C3 C5 bmse011612 Z1346370629 author C4 C6 bmse011612 Z1346370629 author C9 C7 bmse011612 Z1346370629 author N11 N8 bmse011612 Z1346370629 author N2 N9 bmse011612 Z1346370629 author O5 O10 bmse011612 Z1346370629 author O6 O11 bmse011612 Z1346370629 author S1 S12 bmse011612 Z1346370629 author H27 H13 bmse011612 Z1346370629 author H26 H14 bmse011612 Z1346370629 author H28 H15 bmse011612 Z1346370629 author H22 H16 bmse011612 Z1346370629 author H23 H17 bmse011612 Z1346370629 author H21 H18 bmse011612 Z1346370629 author H18 H19 bmse011612 Z1346370629 author H19 H20 bmse011612 Z1346370629 author H16 H21 bmse011612 Z1346370629 author H17 H22 bmse011612 Z1346370629 author H13 H23 bmse011612 Z1346370629 author H14 H24 bmse011612 Z1346370629 author H15 H25 bmse011612 Z1346370629 author H20 H26 bmse011612 Z1346370629 author H24 H27 bmse011612 Z1346370629 author H25 H28 bmse011612 Z1346370629 ALATIS C1 C1 bmse011612 Z1346370629 ALATIS C2 C2 bmse011612 Z1346370629 ALATIS C3 C3 bmse011612 Z1346370629 ALATIS C4 C4 bmse011612 Z1346370629 ALATIS C5 C5 bmse011612 Z1346370629 ALATIS C6 C6 bmse011612 Z1346370629 ALATIS C7 C7 bmse011612 Z1346370629 ALATIS N8 N8 bmse011612 Z1346370629 ALATIS N9 N9 bmse011612 Z1346370629 ALATIS O10 O10 bmse011612 Z1346370629 ALATIS O11 O11 bmse011612 Z1346370629 ALATIS S12 S12 bmse011612 Z1346370629 ALATIS H13 H13 bmse011612 Z1346370629 ALATIS H14 H14 bmse011612 Z1346370629 ALATIS H15 H15 bmse011612 Z1346370629 ALATIS H16 H16 bmse011612 Z1346370629 ALATIS H17 H17 bmse011612 Z1346370629 ALATIS H18 H18 bmse011612 Z1346370629 ALATIS H19 H19 bmse011612 Z1346370629 ALATIS H20 H20 bmse011612 Z1346370629 ALATIS H21 H21 bmse011612 Z1346370629 ALATIS H22 H22 bmse011612 Z1346370629 ALATIS H23 H23 bmse011612 Z1346370629 ALATIS H24 H24 bmse011612 Z1346370629 ALATIS H25 H25 bmse011612 Z1346370629 ALATIS H26 H26 bmse011612 Z1346370629 ALATIS H27 H27 bmse011612 Z1346370629 ALATIS H28 H28 bmse011612 Z1346370629 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB O10 S12 no N 1 bmse011612 Z1346370629 2 covalent DOUB O11 S12 no N 2 bmse011612 Z1346370629 3 covalent SING C1 C6 no N 3 bmse011612 Z1346370629 4 covalent SING C1 H13 no N 4 bmse011612 Z1346370629 5 covalent SING C1 H14 no N 5 bmse011612 Z1346370629 6 covalent SING C1 H15 no N 6 bmse011612 Z1346370629 7 covalent SING C2 S12 no N 7 bmse011612 Z1346370629 8 covalent SING C2 H16 no N 8 bmse011612 Z1346370629 9 covalent SING C2 H17 no N 9 bmse011612 Z1346370629 10 covalent SING C2 H18 no N 10 bmse011612 Z1346370629 11 covalent SING C3 C4 no N 11 bmse011612 Z1346370629 12 covalent SING C3 H19 no N 12 bmse011612 Z1346370629 13 covalent SING C3 H20 no N 13 bmse011612 Z1346370629 14 covalent SING C4 N9 no N 14 bmse011612 Z1346370629 15 covalent SING C4 H21 no N 15 bmse011612 Z1346370629 16 covalent SING C4 H22 no N 16 bmse011612 Z1346370629 17 covalent SING C5 N9 no N 17 bmse011612 Z1346370629 18 covalent SING C5 H23 no N 18 bmse011612 Z1346370629 19 covalent SING C5 H24 no N 19 bmse011612 Z1346370629 20 covalent SING C6 C5 no N 20 bmse011612 Z1346370629 21 covalent SING C6 H25 no N 21 bmse011612 Z1346370629 22 covalent SING C7 C3 no N 22 bmse011612 Z1346370629 23 covalent SING C7 C6 no N 23 bmse011612 Z1346370629 24 covalent SING C7 H26 no N 24 bmse011612 Z1346370629 25 covalent SING N8 C7 no N 25 bmse011612 Z1346370629 26 covalent SING N8 H27 no N 26 bmse011612 Z1346370629 27 covalent SING N8 H28 no N 27 bmse011612 Z1346370629 28 covalent SING N9 S12 no N 28 bmse011612 Z1346370629 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011612 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Z1346370629 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011612 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011612 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011612 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011612 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011612 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011612 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011612 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse011612 _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 6.0 ? pH bmse011612 1 pressure 1 . atm bmse011612 1 temperature 298 0.1 K bmse011612 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011612 _Software.ID 1 _Software.Name TopSpin _Software.Version 4.0.3 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/ bmse011612 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011612 1 'peak picking' bmse011612 1 processing bmse011612 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_Bruker _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_Bruker _NMR_spectrometer.Entry_ID bmse011612 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse011612 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $spectrometer_Bruker bmse011612 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory 'NMR experiment directory' nmr/set01/ bmse011612 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011612 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011612 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011612 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011612 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set _Chem_shift_reference.Entry_ID bmse011612 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' ppm 0.0 internal direct 1.0 bmse011612 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H _Spectral_peak_list.Entry_ID bmse011612 _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.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 600.1728185 H 1 'Full H' 12.0157698570257 ppm bmse011612 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse011612 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011612 1 2 bmse011612 1 3 bmse011612 1 4 bmse011612 1 5 bmse011612 1 6 bmse011612 1 7 bmse011612 1 9 bmse011612 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Details _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.6150 m_1H bmse011612 1 2 1 2.6026 DMSO bmse011612 1 3 1 4.6500 SUP bmse011612 1 4 1 2.9172 m_6H bmse011612 1 5 1 3.4332 m_1H bmse011612 1 6 1 1.8566 m_2H_Q1 bmse011612 1 7 1 0.9972 dd_3H bmse011612 1 8 1 2.7197 Imp2 bmse011612 1 stop_ loop_ _Peak_coupling.ID _Peak_coupling.Peak_ID _Peak_coupling.Spectral_dim_ID _Peak_coupling.Coupling_val _Peak_coupling.Entry_ID _Peak_coupling.Spectral_peak_list_ID 1 1 1 2.6209 bmse011612 1 2 2 1 1.9532 bmse011612 1 3 3 1 0.0000 bmse011612 1 4 4 1 6.8224 bmse011612 1 5 5 1 3.5128 bmse011612 1 6 6 1 4.8889 bmse011612 1 7 7 1 12.4344 bmse011612 1 8 7 1 6.8224 bmse011612 1 9 8 1 0.0000 bmse011612 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011612 1 2 bmse011612 1 3 bmse011612 1 4 bmse011612 1 5 bmse011612 1 6 bmse011612 1 7 bmse011612 1 8 bmse011612 1 9 bmse011612 1 10 bmse011612 1 11 bmse011612 1 12 bmse011612 1 13 bmse011612 1 14 bmse011612 1 15 bmse011612 1 16 bmse011612 1 17 bmse011612 1 18 bmse011612 1 19 bmse011612 1 20 bmse011612 1 21 bmse011612 1 22 bmse011612 1 23 bmse011612 1 24 bmse011612 1 25 bmse011612 1 26 bmse011612 1 27 bmse011612 1 28 bmse011612 1 29 bmse011612 1 30 bmse011612 1 31 bmse011612 1 32 bmse011612 1 33 bmse011612 1 34 bmse011612 1 35 bmse011612 1 36 bmse011612 1 37 bmse011612 1 38 bmse011612 1 39 bmse011612 1 40 bmse011612 1 41 bmse011612 1 42 bmse011612 1 43 bmse011612 1 44 bmse011612 1 45 bmse011612 1 46 bmse011612 1 47 bmse011612 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 3.6390 bmse011612 1 2 1 3.6351 bmse011612 1 3 1 3.6313 bmse011612 1 4 1 3.6282 bmse011612 1 5 1 3.6219 bmse011612 1 6 1 3.6185 bmse011612 1 7 1 3.6146 bmse011612 1 8 1 3.6111 bmse011612 1 9 1 3.6075 bmse011612 1 10 1 3.6018 bmse011612 1 11 1 3.5981 bmse011612 1 12 1 3.5910 bmse011612 1 13 1 2.5961 bmse011612 1 14 1 2.5996 bmse011612 1 15 1 2.6027 bmse011612 1 16 1 2.6056 bmse011612 1 17 1 2.6091 bmse011612 1 18 1 4.6500 bmse011612 1 19 1 2.9228 bmse011612 1 20 1 2.9115 bmse011612 1 21 1 3.4712 bmse011612 1 22 1 3.4633 bmse011612 1 23 1 3.4589 bmse011612 1 24 1 3.4542 bmse011612 1 25 1 3.4452 bmse011612 1 26 1 3.4375 bmse011612 1 27 1 3.4256 bmse011612 1 28 1 3.4215 bmse011612 1 29 1 3.4197 bmse011612 1 30 1 3.4159 bmse011612 1 31 1 3.4047 bmse011612 1 32 1 3.4006 bmse011612 1 33 1 3.3990 bmse011612 1 34 1 3.3951 bmse011612 1 35 1 1.8851 bmse011612 1 36 1 1.8776 bmse011612 1 37 1 1.8739 bmse011612 1 38 1 1.8680 bmse011612 1 39 1 1.8609 bmse011612 1 40 1 1.8543 bmse011612 1 41 1 1.8473 bmse011612 1 42 1 1.8281 bmse011612 1 43 1 1.0133 bmse011612 1 44 1 1.0015 bmse011612 1 45 1 0.9922 bmse011612 1 46 1 0.9812 bmse011612 1 47 1 2.7197 bmse011612 1 stop_ save_