Dataset

1H--1H correlation spectroscopy (1H-1H COSY)

dataset for 1H--1H correlation spectroscopy (1H-1H COSY)

Chemical Information

molecular Image
InChI InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3
SMILES Cn1ccc2c1cccc2
InChI Key BLRHMMGNCXNXJL-UHFFFAOYSA-N
Molecular Formula C9H9N
Exact Mass 131.174 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BLRHMMGNCXNXJL-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/BLRHMMGNCXNXJL-UHFFFAOYSA-N/CHMO0001150
Version
Author Alex Johnson
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-08
Related Molecule
  • 1-methylindole
    • Field Value
    Measurement Technique 1H–1H correlation spectroscopy
    Measurement Variables
    Title : AJ_603-76-9_DMSO

    Date : 20240716

    Starting time : 2.06 h

    label : ACJ-53

    id : 118722

    Solvent used for referencing : DMSO

    temperature : 298.0 K

    PULPROG : cosygpmfppqf

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEMBL19912 ChEMBL
    50098763 BindingDB
    225056 Brenda
    HMDB0243941 Human Metabolome Database
    ZINC000001750961 ZINC
    J45.593H Nikkaji
    DTXSID3060534 EPA CompTox Dashboard
    SCHEMBL29812 SureChEMBL
    11781 PubChem
    14818201 PubChem: Thomson Pharma
    603-76-9 ACToR
    487004 eMolecules
    CB1371608 ChemicalBook
    120927 Brenda
    8H698ROJ5F FDA SRS
    MCULE-1550838606 Mcule
    10018782 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.