Dataset

heteronuclear multiple bond coherence (HMBC)

Chemical Info

InChI	InChI=1S/C21H14BrN3/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	Brc1ccc(cc1)c1cc(nc(c1)c1ccccn1)c1ccccn1
InChI Key	BOPPHKMZOYPASP-UHFFFAOYSA-N
Exact Mass	388.260 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/BOPPHKMZOYPASP-UHFFFAOYSA-N/CHMO0000601
License URL
Source	https://www.chemotion-repository.net/inchikey/BOPPHKMZOYPASP-UHFFFAOYSA-N/CHMO0000601
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:16:09.833557
MetadataModified	2024-09-23T09:21:49.463814
MetadataPublished	2024-01-29

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	temperature : 300.0 K PULPROG : hmbcgpndqf number of scans : 8 scans title : CCP-3692 date : 20240123 starting time : 21.23 h instrument : spect label : CCP-3522 id : 291812 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
CB1715972	ChemicalBook
15800355	PubChem: Thomson Pharma
28205032	eMolecules
SCHEMBL3596420	SureChEMBL
ZINC000013509251	ZINC
DTXSID20444563	EPA CompTox Dashboard
J1.047.758A	Nikkaji
10762837	PubChem
MolPort-023-333-854	MolPort
The data in this table is sourced from UniChem at EBI.