Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)
SMILES O=Cc1ccc(cc1)C(=O)O
InChI Key GOUHYARYYWKXHS-UHFFFAOYSA-N
Molecular Formula C8H6O3
Exact Mass 150.131 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GOUHYARYYWKXHS-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/GOUHYARYYWKXHS-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-11-22
Related Molecule
  • 4-formylbenzoic acid
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    title : CCP-871

    date : 20231121

    starting time : 23.01 h

    label : CCP-839

    id : 138075

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEBI:191179 chebi
    CHEMBL113897 chembl
    63361 surechembl
    12088 pubchem
    UES4QRK36E fdasrs
    PD055783 probes_and_drugs
    FORBZA CCDC
    265710 brenda
    2936 brenda
    3089 brenda
    48666 brenda
    HMDB0246430 hmdb
    Molport-000-149-920 molport
    The data in this table is sourced from UniChem at EBI.