Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)\n\n

Chemical Info

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
Exact Mass 131.174 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BLRHMMGNCXNXJL-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/BLRHMMGNCXNXJL-UHFFFAOYSA-N/CHMO0000595
Version
Author Alex Johnson
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:28:06.509517
MetadataModified 2024-09-23T09:26:13.317153
MetadataPublished 2024-08-08
Related Molecule
  • 1-methylindole
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Temperature : 298.0 K K

    Puls programme : zgpg30

    Number of scans : 256

    Title : AJ_603-76-9_DMSO

    Date : 20240715

    Start time : 14.05 h

    Instrument : spect

    Label : ACJ-53

    ID : 118722

    Solvent : DMSO

    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.