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/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
SMILES OC(=O)c1ccccc1I
InChI Key CJNZAXGUTKBIHP-UHFFFAOYSA-N
Molecular Formula C7H5IO2
Exact Mass 248.018 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/CJNZAXGUTKBIHP-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/CJNZAXGUTKBIHP-UHFFFAOYSA-N/CHMO0001148
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-11-08
Related Molecule
  • 2-iodobenzoic acid
    • Field Value
    Measurement Technique 1H–13C heteronuclear multiple bond coherence
    Measurement Variables
    title : SVS-CC03049

    date : 20240305

    starting time : 3.31 h

    label : SVS-2867

    id : 297901

    Solvent : MeOD

    temperature : 300.0 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    14868440 PubChem: Thomson Pharma
    SCHEMBL40612 SureChEMBL
    1321-07-9 ACToR
    88-67-5 ACToR
    7Q00V80J7Q FDA SRS
    6941 PubChem
    506472 eMolecules
    94524 Brenda
    CB1126640 ChemicalBook
    MCULE-5987010449 Mcule
    10024833 NMRShiftDB
    CHEMBL112424 ChEMBL
    287979 ChEBI
    20944 Brenda
    DTXSID6058976 EPA CompTox Dashboard
    ZINC000000090931 ZINC
    OIBZAC CCDC
    J38.418F Nikkaji
    HMDB0245179 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.