13C nuclear magnetic resonance spectroscopy (13C NMR)

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The Chemotion Repository contains various analytical data of molecules like NMR, MS, IR or UV Spectra. Chemotion (as of May 2022) contains 9719 analytical datasets (3930 NMR,...

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Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Info

InChI	InChI=1S/C5H3BrIN/c6-4-1-2-8-3-5(4)7/h1-3H
SMILES	Brc1ccncc1I
InChI Key	KDWZDHRURBJEIN-UHFFFAOYSA-N
Exact Mass	283.892 g/mol

Data and Resources

13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
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Metadata Information

Field	Value
DOI	10.14272/KDWZDHRURBJEIN-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/KDWZDHRURBJEIN-UHFFFAOYSA-N/CHMO0000595
Version
Author	Helena Šimek Tosino
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:48:31.951692
MetadataModified	2024-09-16T13:41:25.217333
MetadataPublished
Related Molecule

Data-Source Molecule ID	Data-Source
ZINC000065337250	ZINC
CB7947324	ChemicalBook
89167-20-4	ACToR
SCHEMBL16196715	SureChEMBL
32274621	eMolecules
DTXSID90680552	EPA CompTox Dashboard
52911178	PubChem
The data in this table is sourced from UniChem at EBI.

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : HMS-CCP3737-DMSO Date : 20240522 Start time : 13.23 h Instrument : spect Label : HMS-1300 ID : 117105 Solvent : DMSO Number of scans : 1024 Title : HMS-CCP3737 Date : 20240522 Start time : 14.27 h Instrument : spect Label : HMS-1300 ID : 117105 Solvent : chloroform-D1 (CDCl3)