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/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
SMILES O=Cc1ccc(c(c1)O)O
InChI Key IBGBGRVKPALMCQ-UHFFFAOYSA-N
Molecular Formula C7H6O3
Exact Mass 138.121 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IBGBGRVKPALMCQ-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/IBGBGRVKPALMCQ-UHFFFAOYSA-N/CHMO0001146
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-07
Related Molecule
  • 3,4-dihydroxybenzaldehyde
    • Field Value
    Measurement Technique 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    Data-Source Molecule ID Data-Source
    8768 PubChem
    15321446 PubChem: Thomson Pharma
    PD071988 ProbesDrugs
    H6N PDBe
    4PVP2HCH4T FDA SRS
    139-85-5 ACToR
    SCHEMBL36350 SureChEMBL
    Protocatechuic aldehyde Atlas
    502521 eMolecules
    136397 Brenda
    2458 Brenda
    3665 Brenda
    125405 Brenda
    DB11268 DrugBank
    HMDB0059965 Human Metabolome Database
    CB7784165 ChemicalBook
    50192743 BindingDB
    91692 Brenda
    20112325 NMRShiftDB
    MCULE-8201140117 Mcule
    C16700 KEGG Ligand
    CHEMBL222021 ChEMBL
    50205 ChEBI
    50205 Rhea
    PROTOCATECHUALDEHYDE rxnorm
    HY-N0295 MedChemExpress
    2666 Brenda
    MASBUD CCDC
    4612 DrugCentral
    ZINC000000013245 ZINC
    J5.647B Nikkaji
    DTXSID4074512 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.