Dataset

30r[60]

Chemical Information

InChI	InChI=1S/C9H12BrNO2S/c1-7(2)11-14(12,13)9-5-3-8(10)4-6-9/h3-7,11H,1-2H3
SMILES	CC(C)NS(=O)(=O)C1=CC=C(Br)C=C1
InChI Key	WQHMEBIEXOFZHD-UHFFFAOYSA-N

Data and Resources

• 30r[60]HTML
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• 1h-nuclear-magnetic...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p105.s1014.d4665
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D4665
Version
Author
Maintainer
Language	english
MetadataPublished
Related Molecule

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 298.1581 K magnetic field strength : 9.398161044985478 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 30.0366276301356 number of data points : 9 points relaxation time measurement : 0.1 seconds

Data-Source Molecule ID	Data-Source
MCULE-3669344848	Mcule
121253	PubChem
SCHEMBL3017227	SureChEMBL
J41.384D	Nikkaji
ZINC000000299547	ZINC
CB0177599	ChemicalBook
DTXSID00173581	EPA CompTox Dashboard
2030-53-7	ACToR
1984-27-6	ACToR
2252117	eMolecules
The data in this table is sourced from UniChem at EBI.