Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3
SMILES CC(=O)c1c(O)cccc1O
InChI Key YPTJKHVBDCRKNF-UHFFFAOYSA-N
Molecular Formula C8H8O3
Exact Mass 152.147 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/YPTJKHVBDCRKNF-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/YPTJKHVBDCRKNF-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-12-01
Related Molecule
  • 1-(2,6-dihydroxyphenyl)ethanone
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : CCP-3674

    date : 20231128

    starting time : 20.38 h

    label : CCP-3504

    id : 285904

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    71295 Brenda
    HMDB0029660 Human Metabolome Database
    CB9707858 ChemicalBook
    69687 PubChem
    20209859 NMRShiftDB
    MCULE-4595729640 Mcule
    PD158440 ProbesDrugs
    88BO51G3Y2 FDA SRS
    15120176 PubChem: Thomson Pharma
    699-83-2 ACToR
    SCHEMBL105807 SureChEMBL
    476215 eMolecules
    CHEMBL454739 ChEMBL
    WAKHEW CCDC
    9EQ PDBe
    173644 ChEBI
    DTXSID00220185 EPA CompTox Dashboard
    ZINC000000157768 ZINC
    HY-Y0106 MedChemExpress
    50249071 BindingDB
    J141.629D Nikkaji
    The data in this table is sourced from UniChem at EBI.