Dataset

13C nuclear magnetic resonance spectroscopy (13C 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/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/YHTZBTBMDMIXTF-UHFFFAOYSA-N/CHMO0000595
Version
Author	Tilman Hans Köhler
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:46:33.972159
MetadataModified	2024-09-23T09:24:49.379442
MetadataPublished	2024-05-21

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 298.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : Dec15-2023 Date : 20231217 Start time : 14.17 h Instrument : Avance NEO Label : TIK-154 ID : 113720 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.