Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-6H
SMILES O=Cc1cccc(c1)C=O
InChI Key IZALUMVGBVKPJD-UHFFFAOYSA-N
Molecular Formula C8H6O2
Exact Mass 134.132 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IZALUMVGBVKPJD-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/IZALUMVGBVKPJD-UHFFFAOYSA-N/CHMO0001148
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-07
Related Molecule
  • benzene-1,3-dicarbaldehyde
    • Field Value
    Measurement Technique 1H–13C heteronuclear multiple bond coherence
    Measurement Variables
    title : GH_626-19-7_CDCl3_full

    date : 20240620

    starting time : 19.48 h

    label : GEH-20

    id : 118072

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298.0 K

    PULPROG : hmbcetgpl3nd

    number of scans : 4 scans

    instrument : AVIII300

    Data-Source Molecule ID Data-Source
    CHEMBL2289228 chembl
    180566 surechembl
    34777 pubchem
    LU162B2N9X fdasrs
    IHEMIR CCDC
    106346 brenda
    151176 brenda
    Molport-002-461-872 molport
    The data in this table is sourced from UniChem at EBI.