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/C11H12N2S/c1-12-7-10-8-14-11(13-10)9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3
SMILES CNCc1csc(n1)c1ccccc1
InChI Key UGRXAOUDHZOHPF-UHFFFAOYSA-N
Exact Mass 204.291 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:58:58.748976
MetadataModified 2024-09-23T09:25:24.634364
MetadataPublished 2024-07-01
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : CCP-3744 DMSO

Date : 20240608

Start time : 20.24 h

Instrument : spect

Label : JAL-48

ID : 118093

Solvent : DMSO

Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : CCP-3744

Date : 20240608

Start time : 14.29 h

Instrument : spect

Label : JAL-48

ID : 118093

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
26248854 PubChem
MCULE-4657058461 Mcule
1013102 eMolecules
SCHEMBL14416100 SureChEMBL
ZINC000014807384 ZINC
DTXSID70649884 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.