Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C21H14ClN3/c22-17-9-7-15(8-10-17)16-13-20(18-5-1-3-11-23-18)25-21(14-16)19-6-2-4-12-24-19/h1-14H
SMILES	Clc1ccc(cc1)c1cc(nc(c1)c1ccccn1)c1ccccn1
InChI Key	UPOMZZQMFGCHGB-UHFFFAOYSA-N
Exact Mass	343.809 g/mol

Data and Resources

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
  Explore

  • More information
  • Go to resource

• 13c-nuclear-magneti...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/UPOMZZQMFGCHGB-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/UPOMZZQMFGCHGB-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:16:24.511039
MetadataModified	2024-09-23T09:21:50.853244
MetadataPublished	2024-01-29

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-3691 Date : 20240124 Start time : 14.11 h Instrument : spect Label : CCP-3521 ID : 291811 Solvent : chloroform-D1 (CDCl3) Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : CCP-3691 Date : 20240124 Start time : 4.21 h Instrument : spect Label : CCP-3521 ID : 291811 Solvent : DMSO

Data-Source Molecule ID	Data-Source
SCHEMBL699036	SureChEMBL
10871645	PubChem
DTXSID60446622	EPA CompTox Dashboard
CB7218369	ChemicalBook
J1.559.016E	Nikkaji
ZINC000035654128	ZINC
17282560	eMolecules
15916590	PubChem: Thomson Pharma
MolPort-039-144-886	MolPort
The data in this table is sourced from UniChem at EBI.