Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C10H11NO2/c12-10(13)7-11-5-8-3-1-2-4-9(8)6-11/h1-4H,5-7H2,(H,12,13)
SMILES OC(=O)CN1Cc2c(C1)cccc2
InChI Key HZUNEPIRTFDGOT-UHFFFAOYSA-N
Molecular Formula C10H11NO2
Exact Mass 177.200 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HZUNEPIRTFDGOT-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/HZUNEPIRTFDGOT-UHFFFAOYSA-N/CHMO0000595
Version
Author Elena Foitzik
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-10-11
Related Molecule
  • 2-(1,3-dihydroisoindol-2-yl)acetic acid
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : X25293-DMSO

    Date : 20241003

    Start time : 5.16 h

    Label : EF-1159

    ID : 327521

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Title : X25293-CDCl3

    Date : 20241002

    Start time : 18.34 h

    Label : EF-1159

    ID : 327521

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Title : X25293-DMSO

    Date : 20241008

    Start time : 22.57 h

    Label : EF-72

    ID : 124518

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 4096

    Instrument : spect

    Data-Source Molecule ID Data-Source
    J1.557.095D Nikkaji
    DTXSID00359267 EPA CompTox Dashboard
    6957224 PubChem
    1423998 eMolecules
    ZINC000000559705 ZINC
    CHEMBL2299137 ChEMBL
    954465 PubChem
    SCHEMBL13088961 SureChEMBL
    MCULE-1613794324 Mcule
    The data in this table is sourced from UniChem at EBI.