Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C9H9BrO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
SMILES	BrCC(=O)c1ccc(cc1)OC
InChI Key	XQJAHBHCLXUGEP-UHFFFAOYSA-N
Exact Mass	229.071 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/XQJAHBHCLXUGEP-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/XQJAHBHCLXUGEP-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:30:34.041989
MetadataModified	2024-09-23T09:26:21.026600
MetadataPublished	2024-08-15

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-V4099 (15-23) Date : 20240201 Start time : 7.18 h Instrument : spect Label : SG-3507 ID : 292873 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
CHEMBL103009	ChEMBL
HY-W013478	MedChemExpress
PV5M69J53H	FDA SRS
DUDJES	CCDC
J192.152E	Nikkaji
ZINC000000159091	ZINC
DTXSID20180934	EPA CompTox Dashboard
2632-13-5	ACToR
15196159	PubChem: Thomson Pharma
SCHEMBL202055	SureChEMBL
PD043997	ProbesDrugs
4965	PubChem
CB2715762	ChemicalBook
7879	BindingDB
479066	eMolecules
MCULE-9798979049	Mcule
20025664	NMRShiftDB
The data in this table is sourced from UniChem at EBI.