Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
SMILES O=Cc1ccco1
InChI Key HYBBIBNJHNGZAN-UHFFFAOYSA-N
Molecular Formula C5H4O2
Exact Mass 96.084 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HYBBIBNJHNGZAN-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/HYBBIBNJHNGZAN-UHFFFAOYSA-N/CHMO0001146
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-07-01
Related Molecule
  • furan-2-carbaldehyde
    • Field Value
    Measurement Technique 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZOGQEU CCDC
    50486229 BindingDB
    91034 Brenda
    DTXSID1020647 EPA CompTox Dashboard
    J3.981K Nikkaji
    MCULE-5757882837 Mcule
    15140934 PubChem: Thomson Pharma
    CHEMBL189362 ChEMBL
    FU2 PDBe
    C14279 KEGG Ligand
    ZINC000003861345 ZINC
    CB9182277 ChemicalBook
    HMDB0032914 Human Metabolome Database
    6118 Brenda
    148305 Brenda
    106107 Brenda
    49066 Brenda
    140092 Brenda
    32223 Brenda
    5969 Brenda
    95728 Brenda
    123759 Brenda
    11498 Brenda
    21604 Brenda
    20597 Brenda
    MTBLC34768 Metabolights
    10008658 NMRShiftDB
    34768 ChEBI
    SCHEMBL20439 SureChEMBL
    7362 PubChem
    DB16856 DrugBank
    DJ1HGI319P FDA SRS
    98-01-1 ACToR
    PD124142 ProbesDrugs
    486493 eMolecules
    The data in this table is sourced from UniChem at EBI.