Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3
SMILES COC(=O)c1c[nH]c2c1cccc2
InChI Key QXAUTQFAWKKNLM-UHFFFAOYSA-N
Exact Mass 175.184 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QXAUTQFAWKKNLM-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/QXAUTQFAWKKNLM-UHFFFAOYSA-N/CHMO0000595
Version
Author Eckhard Thines
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-11
Related Molecule
  • methyl 1H-indole-3-carboxylate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2024-03-29

    Start time : 06:51:45 UTC

    Creator : Johannes Liermann

    Label : JCL-69

    ID : 136690

    Solvent : DMSO

    Temperature : 294.001 K K

    Puls programme : zgpg30

    Number of scans : 5120

    Instrument : spect

    Name : TopSpin

    Version : 3.7.0

    Data-Source Molecule ID Data-Source
    CHEBI:65019 chebi
    C2Y rcsb_pdb
    CHEMBL2270066 chembl
    1093530 surechembl
    30031033 surechembl
    589098 pubchem
    PD157982 probes_and_drugs
    FOMVIN CCDC
    168677 brenda
    50785856 bindingdb
    50786018 bindingdb
    51429737 bindingdb
    51485488 bindingdb
    Molport-000-141-448 molport
    The data in this table is sourced from UniChem at EBI.