Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)/b6-4+
SMILES COc1cc(/C=C/C(=O)O)ccc1OC(=O)C
InChI Key IHKNVZISLLDMOR-GQCTYLIASA-N
Molecular Formula C12H12O5
Exact Mass 236.221 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IHKNVZISLLDMOR-GQCTYLIASA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/IHKNVZISLLDMOR-GQCTYLIASA-N/CHMO0000593
Version
Author Georg Manolikakes
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-10-15
Related Molecule
  • (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoic acid
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:86582 chebi
    CHEMBL33539 chembl
    111271 surechembl
    29988654 surechembl
    5354677 pubchem
    GEYPIJ CCDC
    Molport-000-679-610 molport
    The data in this table is sourced from UniChem at EBI.