Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H7NO/c10-6-2-4-8-3-1-5-9-7-8/h1-7H/b4-2+
SMILES O=C/C=C/c1cccnc1
InChI Key FLPQTOXLAPFNMR-DUXPYHPUSA-N
Molecular Formula C8H7NO
Exact Mass 133.147 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FLPQTOXLAPFNMR-DUXPYHPUSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/FLPQTOXLAPFNMR-DUXPYHPUSA-N/CHMO0000595
Version
Author Caroline Röttger
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-06-02
Related Molecule
  • (E)-3-pyridin-3-ylprop-2-enal
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : Jul08-2024

    Date : 20240709

    Start time : 2.04 h

    Label : nst-10

    ID : 310657

    Solvent : THF

    Temperature : 298.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    CHEMBL53579 chembl
    457158 surechembl
    6084102 pubchem
    149206 brenda
    270090 brenda
    Molport-003-850-047 molport
    The data in this table is sourced from UniChem at EBI.