Dataset

13C nuclear magnetic resonance spectroscopy (13C 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/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/MNINUXVBVLVPGN-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:37:20.520760
MetadataModified	2024-09-23T09:27:03.145399
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-V4122 (6) Date : 20240216 Start time : 23.57 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.