Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C10H11NO2/c1-12-9-5-8(3-4-11)6-10(7-9)13-2/h5-7H,3H2,1-2H3
SMILES COc1cc(CC#N)cc(c1)OC
InChI Key UUNRWZQWCNTSCV-UHFFFAOYSA-N
Exact Mass 177.200 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UUNRWZQWCNTSCV-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/UUNRWZQWCNTSCV-UHFFFAOYSA-N/CHMO0000593
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-02-26
Related Molecule
  • 2-(3,5-dimethoxyphenyl)acetonitrile
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : SVS-CCP-2493

    date : 20240223

    starting time : 15.17 h

    label : CCP-2385

    id : 170301

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    title : SVS-CCP-2493-DMSO

    date : 20240223

    starting time : 15.23 h

    label : CCP-2385

    id : 170301

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    ZINC000000400318 ZINC
    CB2372596 ChemicalBook
    DTXSID50158409 EPA CompTox Dashboard
    13388-75-5 ACToR
    16472367 PubChem: Thomson Pharma
    523814 eMolecules
    139445 PubChem
    J1.521.570D Nikkaji
    SCHEMBL1046247 SureChEMBL
    MCULE-5280699028 Mcule
    The data in this table is sourced from UniChem at EBI.