Dataset

Indigo.noesy

Chemical Information

molecular Image
InChI InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13+
SMILES O=C1/C(=C2\NC3=C(C=CC=C3)C2=O)NC2=C1C=CC=C2
InChI Key COHYTHOBJLSHDF-BUHFOSPRSA-N
Molecular Formula C16H10N2O2
Exact Mass 262.260 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s251.d1451
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1451
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • (2E)-2-(3-oxo-1H-indol-2-ylidene)-1H-indol-3-one
    • Field Value
    Measurement Technique n
    Measurement Variables
    NMR solvent : D2O

    acquisition nucleus : ['1H', '1H']

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001

    Temperature : 292.5 K

    magnetic field strength : 9.3935106991479 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : [4.49044187061355, 4.50014044916779]

    number of data points : 4 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    PD087246 ProbesDrugs
    DB16862 DrugBank
    1G5BK41P4F FDA SRS
    68651-46-7 ACToR
    482-89-3 ACToR
    11129-41-2 ACToR
    SCHEMBL42280 SureChEMBL
    15291956 PubChem: Thomson Pharma
    474514 eMolecules
    20191229 NMRShiftDB
    CB7459700 ChemicalBook
    153538 Brenda
    23219 Brenda
    ZINC000100014196 ZINC
    CHEMBL599552 ChEMBL
    INDIGO clinicaltrials
    MCULE-4052504187 Mcule
    J5.983H Nikkaji
    J1.210.939C Nikkaji
    HMDB0240742 Human Metabolome Database
    INDIGO CCDC
    INDIGO rxnorm
    The data in this table is sourced from UniChem at EBI.