Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C12H11BrO5/c1-7(14)17-10-4-3-5-11(18-8(2)15)12(10)9(16)6-13/h3-5H,6H2,1-2H3
SMILES	BrCC(=O)c1c(cccc1OC(=O)C)OC(=O)C
InChI Key	MNINUXVBVLVPGN-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/MNINUXVBVLVPGN-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/MNINUXVBVLVPGN-UHFFFAOYSA-N/CHMO0000593
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:37:29.567917
MetadataModified	2024-09-23T09:27:03.434763
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-V4122 (6) date : 20240216 starting time : 15.53 h instrument : spect label : SG-3538 id : 295591 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
11381474	PubChem
16475334	PubChem: Thomson Pharma
SCHEMBL5707733	SureChEMBL
J1.683.090I	Nikkaji
The data in this table is sourced from UniChem at EBI.