Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C5Br6/c6-1-2(7)4(9)5(10,11)3(1)8
SMILES BrC1=C(Br)C(C(=C1Br)Br)(Br)Br
InChI Key NUYUCYZVFLZIPX-UHFFFAOYSA-N
Exact Mass 539.477 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NUYUCYZVFLZIPX-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/NUYUCYZVFLZIPX-UHFFFAOYSA-N/CHMO0000595
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-19
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Date : 2025-10-31

Start time : 18:42:01 UTC

Creator : Sylvia Vanderheiden-Schroen

Label : ComP-27001

ID : 355546

Solvent : CDCl3

Temperature : 297.998899270023 K K

Puls programme : zgpg30

Number of scans : 1024

Instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
2319697 surechembl
281293 pubchem
LUTGEP CCDC
76828 nmrshiftdb2
Molport-051-523-683 molport
The data in this table is sourced from UniChem at EBI.