Dataset

heteronuclear multiple bond coherence (HMBC)

Chemical Info

InChI	InChI=1S/C8H7BrO3/c9-4-7(12)8-5(10)2-1-3-6(8)11/h1-3,10-11H,4H2
SMILES	BrCC(=O)c1c(O)cccc1O
InChI Key	NDRBKOJQTCWMGZ-UHFFFAOYSA-N
Exact Mass	231.043 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.14272/NDRBKOJQTCWMGZ-UHFFFAOYSA-N/CHMO0000601
License URL
Source	https://www.chemotion-repository.net/inchikey/NDRBKOJQTCWMGZ-UHFFFAOYSA-N/CHMO0000601
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:36:31.835415
MetadataModified	2024-09-23T09:27:00.040939
MetadataPublished	2024-08-30

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	temperature : 300.0 K PULPROG : hmbcgpndqf number of scans : 8 scans title : SG-V4164 (3-13) date : 20240315 starting time : 17.48 h instrument : spect label : SG-3592 id : 299189 Solvent : MeOD

Data-Source Molecule ID	Data-Source
ZINC000002511019	ZINC
53416597	PubChem
The data in this table is sourced from UniChem at EBI.