Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C18H12O4/c19-15-13(11-7-3-1-4-8-11)16(20)18(22)14(17(15)21)12-9-5-2-6-10-12/h1-10,19,22H
SMILES OC1=C(c2ccccc2)C(=O)C(=C(C1=O)c1ccccc1)O
InChI Key HZKFHDXTSAYOSN-UHFFFAOYSA-N
Molecular Formula C18H12O4
Exact Mass 292.285 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HZKFHDXTSAYOSN-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/HZKFHDXTSAYOSN-UHFFFAOYSA-N/CHMO0000593
Version
Author Anja Schueffler
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-04-03
Related Molecule
  • 2,5-dihydroxy-3,6-diphenylcyclohexa-2,5-diene-1,4-dione
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2022-04-08

    Starting time : 15:10:03 UTC

    label : JCL-48

    id : 132107

    Solvent used for referencing : DMSO

    temperature : 294 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Name : TopSpin

    Version : 3.6.4

    Data-Source Molecule ID Data-Source
    CHEBI:144197 chebi
    KJG rcsb_pdb
    CHEMBL480678 chembl
    2445444 surechembl
    11056 pubchem
    VM7U3VEH5G fdasrs
    PD187970 probes_and_drugs
    YEJVOY CCDC
    KJG - Ideal conformer pdbe
    HMDB0302338 hmdb
    Molport-003-979-960 molport
    The data in this table is sourced from UniChem at EBI.