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/C7H9ClN2/c1-4-2-5(8)7(10)6(9)3-4/h2-3H,9-10H2,1H3
SMILES Cc1cc(N)c(c(c1)Cl)N
InChI Key UPFHQANNMQQOJI-UHFFFAOYSA-N
Exact Mass 156.613 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UPFHQANNMQQOJI-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/UPFHQANNMQQOJI-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:30:52.566161
MetadataModified 2024-09-23T09:26:22.415706
MetadataPublished 2024-08-15
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 4096

Title : SG-V4085 (17-60)

Date : 20240125

Start time : 3.06 h

Instrument : spect

Label : SG-3492

ID : 291369

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
MolPort-026-973-516 MolPort
SCHEMBL5505433 SureChEMBL
ZINC000059684263 ZINC
23131917 PubChem
31262487 eMolecules
The data in this table is sourced from UniChem at EBI.