Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C9H10BrNO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3
SMILES	CCOC(=O)c1ccc(c(c1)N)Br
InChI Key	PPVXNRMIVXWQKP-UHFFFAOYSA-N
Exact Mass	244.085 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.14272/PPVXNRMIVXWQKP-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/PPVXNRMIVXWQKP-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:34:21.208970
MetadataModified	2024-09-23T09:26:46.982724
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-V4163 (11-27) Date : 20240315 Start time : 10.58 h Instrument : spect Label : SG-3590 ID : 299000 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
SCHEMBL9119581	SureChEMBL
ZINC000041086415	ZINC
19919763	PubChem
The data in this table is sourced from UniChem at EBI.