Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C18H12O5/c19-12-8-6-11(7-9-12)14-17(22)15(20)13(16(21)18(14)23)10-4-2-1-3-5-10/h1-9,19-20,23H
SMILES Oc1ccc(cc1)C1=C(O)C(=O)C(=C(C1=O)O)c1ccccc1
InChI Key PNTORJXTFRBTDZ-UHFFFAOYSA-N
Molecular Formula C18H12O5
Exact Mass 308.285 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PNTORJXTFRBTDZ-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/PNTORJXTFRBTDZ-UHFFFAOYSA-N/CHMO0001148
Version
Author Anja Schueffler
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-04-03
Related Molecule
  • 2,5-dihydroxy-3-(4-hydroxyphenyl)-6-phenylcyclohexa-2,5-diene-1,4-dione
    • Field Value
    Measurement Technique 1H–13C heteronuclear multiple bond coherence
    Measurement Variables
    Date : 2023-10-24

    Starting time : 18:51:08 UTC

    label : JCL-52

    id : 132111

    Solvent used for referencing : DMSO

    temperature : 293.9985 K

    PULPROG : hmbcgplpndqf

    number of scans : 4 scans

    instrument : spect

    Name : TopSpin

    Version : 3.6.5

    Data-Source Molecule ID Data-Source
    CHEMBL511451 chembl
    21593949 pubchem
    The data in this table is sourced from UniChem at EBI.