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/C18H12O6/c19-11-5-1-9(2-6-11)13-15(21)17(23)14(18(24)16(13)22)10-3-7-12(20)8-4-10/h1-8,19-21,24H
SMILES Oc1ccc(cc1)C1=C(O)C(=O)C(=C(C1=O)O)c1ccc(cc1)O
InChI Key FKQQKMGWCJGUCS-UHFFFAOYSA-N
Molecular Formula C18H12O6
Exact Mass 324.284 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FKQQKMGWCJGUCS-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/FKQQKMGWCJGUCS-UHFFFAOYSA-N/CHMO0001146
Version
Author Anja Schueffler
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-04-03
Related Molecule
  • 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)cyclohexa-2,5-diene-1,4-dione
    • Field Value
    Measurement Technique 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    Date : 2022-09-09

    Starting time : 23:24:25 UTC

    label : JCL-53

    id : 132112

    Solvent used for referencing : DMSO

    temperature : 293.9998 K

    PULPROG : hsqcedetgpsisp2.3

    number of scans : 2 scans

    instrument : spect

    Name : TopSpin

    Version : 3.6.4

    Data-Source Molecule ID Data-Source
    CHEBI:149660 chebi
    CHEMBL4593579 chembl
    9176577 surechembl
    99148 pubchem
    59557692U6 fdasrs
    51326235 bindingdb
    51326237 bindingdb
    The data in this table is sourced from UniChem at EBI.