Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H
SMILES Oc1cccc2c1C(=O)c1ccccc1C2=O
InChI Key BTLXPCBPYBNQNR-UHFFFAOYSA-N
Molecular Formula C14H8O3
Exact Mass 224.212 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BTLXPCBPYBNQNR-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/BTLXPCBPYBNQNR-UHFFFAOYSA-N/CHMO0000593
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-05-31
Related Molecule
  • 1-hydroxyanthracene-9,10-dione
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : FAS-129-43-1

    date : 20240524

    starting time : 16.29 h

    label : FAS-123

    id : 117348

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    title : FAS-129-43-1

    date : 20240525

    starting time : 12.32 h

    label : FAS-123

    id : 117348

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    C02980 KEGG Ligand
    CHEMBL501834 ChEMBL
    28877 ChEBI
    CB6677576 ChemicalBook
    DTXSID1020722 EPA CompTox Dashboard
    JUNBIF CCDC
    HMDB0243898 Human Metabolome Database
    HY-W000838 MedChemExpress
    J53.422F Nikkaji
    50025501 BindingDB
    MCULE-6359940891 Mcule
    LFU129OE9H FDA SRS
    10018366 NMRShiftDB
    ZINC000003875850 ZINC
    97708 Brenda
    102823 Brenda
    42913 Brenda
    8512 PubChem
    PD133665 ProbesDrugs
    15936504 PubChem: Thomson Pharma
    129-43-1 ACToR
    SCHEMBL145303 SureChEMBL
    2331226 eMolecules
    The data in this table is sourced from UniChem at EBI.