Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C14H9NO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H,15H2
SMILES Nc1cccc2c1C(=O)c1ccccc1C2=O
InChI Key KHUFHLFHOQVFGB-UHFFFAOYSA-N
Exact Mass 223.227 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KHUFHLFHOQVFGB-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/KHUFHLFHOQVFGB-UHFFFAOYSA-N/CHMO0000599
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:34:10.830919
MetadataModified 2024-09-23T09:26:46.063557
MetadataPublished 2024-08-28
Related Molecule
  • 1-aminoanthracene-9,10-dione
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    title : FAS-82-45-1

    date : 20240523

    starting time : 8.04 h

    instrument : spect

    label : FAS-125

    id : 117350

    Solvent : chloroform-D1 (CDCl3)

    Data-Source Molecule ID Data-Source
    BOSMOM CCDC
    J55.383B Nikkaji
    DTXSID2052572 EPA CompTox Dashboard
    50094891 BindingDB
    CHEMBL88502 ChEMBL
    476444 eMolecules
    6710 PubChem
    N5YYY1NEUI FDA SRS
    15196017 PubChem: Thomson Pharma
    25620-59-1 ACToR
    82-45-1 ACToR
    SCHEMBL26348 SureChEMBL
    ZINC000003850741 ZINC
    CB9435391 ChemicalBook
    49642 Brenda
    135932 Brenda
    30101668 NMRShiftDB
    MCULE-5289394961 Mcule
    The data in this table is sourced from UniChem at EBI.