Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C12H11BrO5/c1-7(14)17-9-3-4-10(11(16)6-13)12(5-9)18-8(2)15/h3-5H,6H2,1-2H3
SMILES	BrCC(=O)c1ccc(cc1OC(=O)C)OC(=O)C
InChI Key	CHFUQFPYYGWTKR-UHFFFAOYSA-N
Exact Mass	315.117 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.14272/CHFUQFPYYGWTKR-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/CHFUQFPYYGWTKR-UHFFFAOYSA-N/CHMO0000593
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:35:02.656278
MetadataModified	2024-09-23T09:26:50.867136
MetadataPublished	2024-08-30

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : SG-V4143 HPLC date : 20240306 starting time : 11.37 h instrument : spect label : SG-3563 id : 297341 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
SCHEMBL11015630	SureChEMBL
12746017	PubChem
The data in this table is sourced from UniChem at EBI.