Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C18H17BrO/c19-12-18(20)17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-11H,5-7,9,12H2
SMILES	BrCC(=O)c1cc2CCc3ccc(CCc1cc2)cc3
InChI Key	YHTZBTBMDMIXTF-UHFFFAOYSA-N
Exact Mass	329.231 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.14272/YHTZBTBMDMIXTF-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/YHTZBTBMDMIXTF-UHFFFAOYSA-N/CHMO0000593
Version
Author	Tilman Hans Köhler
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:46:24.608521
MetadataModified	2024-09-23T09:24:48.835430
MetadataPublished	2024-05-21

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 298.0 K PULPROG : zg30 number of scans : 16 scans title : Jan08-2024 date : 20240108 starting time : 14.38 h instrument : Avance NEO label : KT-602 id : 288406 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
J3.513.243K	Nikkaji
15657168	PubChem
SCHEMBL17294906	SureChEMBL
The data in this table is sourced from UniChem at EBI.