Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C17H18N2S/c1-3-19(4-2)14-11-9-13(10-12-14)17-18-15-7-5-6-8-16(15)20-17/h5-12H,3-4H2,1-2H3
SMILES CCN(c1ccc(cc1)c1nc2c(s1)cccc2)CC
InChI Key ADRCREMWPUFGDU-UHFFFAOYSA-N
Molecular Formula C17H18N2S
Exact Mass 282.403 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ADRCREMWPUFGDU-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/ADRCREMWPUFGDU-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-12-18
Related Molecule
  • 4-(1,3-benzothiazol-2-yl)-N,N-diethylaniline
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J902.431J Nikkaji
    ZINC000001665335 ZINC
    MCULE-1898716428 Mcule
    DTXSID10144560 EPA CompTox Dashboard
    DUNHAY CCDC
    10205-57-9 ACToR
    SCHEMBL62294 SureChEMBL
    193450 PubChem
    The data in this table is sourced from UniChem at EBI.