Dataset

nuclear magnetic resonance spectroscopy (NMR)

dataset for nuclear magnetic resonance spectroscopy (NMR)

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/CHMO0000591
License URL
Source https://www.chemotion-repository.net/inchikey/PNTORJXTFRBTDZ-UHFFFAOYSA-N/CHMO0000591
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 nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    70107465 NMRShiftDB
    21593949 PubChem
    ZINC000042851443 ZINC
    CHEMBL511451 ChEMBL
    J157.888J Nikkaji
    The data in this table is sourced from UniChem at EBI.