Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C10H7NO/c12-7-9-6-5-8-3-1-2-4-10(8)11-9/h1-7H
SMILES O=Cc1ccc2c(n1)cccc2
InChI Key WPYJKGWLDJECQD-UHFFFAOYSA-N
Exact Mass 157.169 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WPYJKGWLDJECQD-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/WPYJKGWLDJECQD-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-07-09
Related Molecule
  • quinoline-2-carbaldehyde
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    date : 2025-05-23

    starting time : 19:49:18 UTC

    creator : Simone Gräßle

    label : CCP-3706

    id : 369527

    Solvent : CDCl3

    temperature : 297.99132384664 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    79619 PubChem
    16068921 PubChem: Thomson Pharma
    5470-96-2 ACToR
    SCHEMBL16180512 SureChEMBL
    498547 eMolecules
    58056 Brenda
    CB1765205 ChemicalBook
    MCULE-5680735123 Mcule
    CHEMBL1235569 ChEMBL
    J210.550K Nikkaji
    ZINC000000158602 ZINC
    ABAKEV CCDC
    DTXSID90203169 EPA CompTox Dashboard
    10008747 NMRShiftDB
    SCHEMBL230838 SureChEMBL
    The data in this table is sourced from UniChem at EBI.