Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
SMILES Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O
InChI Key BBNQQADTFFCFGB-UHFFFAOYSA-N
Molecular Formula C14H8O5
Exact Mass 256.210 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BBNQQADTFFCFGB-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/BBNQQADTFFCFGB-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-01-25
Related Molecule
  • 1,2,4-trihydroxyanthracene-9,10-dione
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : SG-CCP-3684

    date : 20231212

    starting time : 13.44 h

    label : CCP-3514

    id : 287597

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEBI:8645 chebi
    9TF rcsb_pdb
    CHEMBL294264 chembl
    29429206 surechembl
    29539242 surechembl
    33871 surechembl
    6683 pubchem
    L1GT81LS6N fdasrs
    PD000957 probes_and_drugs
    YEQGIO CCDC
    33231 brenda
    HMDB0256928 hmdb
    Molport-000-627-704 molport
    67454 bindingdb
    The data in this table is sourced from UniChem at EBI.