Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C8H7BrO3/c1-4(10)7-6(11)3-2-5(9)8(7)12/h2-3,11-12H,1H3
SMILES	CC(=O)c1c(O)ccc(c1O)Br
InChI Key	MZSDKOBKEFEBJF-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/MZSDKOBKEFEBJF-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/MZSDKOBKEFEBJF-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:35:34.865232
MetadataModified	2024-09-23T09:26:55.315264
MetadataPublished	2024-08-30

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : SG-V4068(3-7) Date : 20231219 Start time : 10.49 h Instrument : spect Label : SG-3473 ID : 288946 Solvent : DMSO

Data-Source Molecule ID	Data-Source
SCHEMBL9753563	SureChEMBL
5314954	PubChem
The data in this table is sourced from UniChem at EBI.