Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

Chemical Information

InChI	InChI=1S/C5Br6/c6-1-2(7)4(9)5(10,11)3(1)8
SMILES	BrC1=C(Br)C(C(=C1Br)Br)(Br)Br
InChI Key	NUYUCYZVFLZIPX-UHFFFAOYSA-N
Exact Mass	539.477 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/NUYUCYZVFLZIPX-UHFFFAOYSA-N/CHMO0001146
License URL
Source	https://www.chemotion-repository.net/inchikey/NUYUCYZVFLZIPX-UHFFFAOYSA-N/CHMO0001146
Version
Author	Peter Bäuerle
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-11-19
Related Molecule

Field	Value
Measurement Technique	1H–13C heteronuclear single quantum coherence
Measurement Variables	date : 2025-10-31 starting time : 19:35:26 UTC creator : Sylvia Vanderheiden-Schroen label : ComP-27001 id : 355546 Solvent : CDCl3 temperature : 298.048813225669 K PULPROG : hsqcedetgp number of scans : 2 scans instrument : Avance NEO 400 Name : TopSpin

Data-Source Molecule ID	Data-Source
281293	PubChem
30483144	eMolecules
SCHEMBL2319697	SureChEMBL
14310-17-9	ACToR
ZINC000001720959	ZINC
DTXSID00299972	EPA CompTox Dashboard
J798.387E	Nikkaji
LUTGEP	CCDC
76828	NMRShiftDB
The data in this table is sourced from UniChem at EBI.