Dataset

nuclear magnetic resonance spectroscopy (NMR)

Chemical Info

InChI	InChI=1S/C16H15Br/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2
SMILES	Brc1cc2CCc3ccc(CCc1cc2)cc3
InChI Key	RJOYWTPJYZNRJD-UHFFFAOYSA-N
Exact Mass	287.194 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/RJOYWTPJYZNRJD-UHFFFAOYSA-N/CHMO0000591
License URL
Source	https://www.chemotion-repository.net/inchikey/RJOYWTPJYZNRJD-UHFFFAOYSA-N/CHMO0000591
Version
Author	Jasmin Seibert
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:17:16.667502
MetadataModified	2024-09-23T09:25:39.166576
MetadataPublished	2024-07-26

Field	Value
Measurement Technique	nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 298.0 K PULPROG : zg30 number of scans : 16 scans title : Oct24-2023-braese date : 20231024 starting time : 13.30 h instrument : spect label : JTS-4 id : 96369 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
11044379	PubChem
ZINC000003123046	ZINC
J638.003D	Nikkaji
DTXSID20453170	EPA CompTox Dashboard
SCHEMBL2262585	SureChEMBL
CB9463013	ChemicalBook
1105307	eMolecules
16109816	PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.