Dataset

Indigo.c13

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.d1455
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1455
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 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006

    Temperature : 300 K

    magnetic field strength : 16.440636731038314 Tesla

    number of scans : 16384 scans

    nuclear magnetic resonance pulse sequence : zgdc

    Spectral Width : 210.354545069334

    number of data points : 17 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    DB16862 drugbank
    CHEMBL599552 chembl
    29583322 surechembl
    42280 surechembl
    1G5BK41P4F fdasrs
    PD087246 probes_and_drugs
    INDIGO CCDC
    153538 brenda
    174895 brenda
    23219 brenda
    HMDB0240742 hmdb
    Molport-001-742-621 molport
    The data in this table is sourced from UniChem at EBI.