Dataset

heteronuclear single quantum coherence (HSQC)

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

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/UPOMZZQMFGCHGB-UHFFFAOYSA-N/CHMO0000604
License URL
Source	https://www.chemotion-repository.net/inchikey/UPOMZZQMFGCHGB-UHFFFAOYSA-N/CHMO0000604
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:16:22.390522
MetadataModified	2024-09-23T09:21:50.575028
MetadataPublished	2024-01-29

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	temperature : 300.0 K PULPROG : hsqcedetgp number of scans : 2 scans title : CCP-3691 date : 20240124 starting time : 15.04 h instrument : spect label : CCP-3521 id : 291811 Solvent : chloroform-D1 (CDCl3)

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