Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

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/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/FKQQKMGWCJGUCS-UHFFFAOYSA-N/CHMO0000595
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 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2022-09-09

    Start time : 23:10:41 UTC

    Label : JCL-53

    ID : 132112

    Solvent : DMSO

    Temperature : 294.0013 K K

    Puls programme : zgpg30

    Number of scans : 5120

    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.