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

molecular Image

InChI	InChI=1S/C7H4ClF3N2O2/c8-4-1-3(7(9,10)11)2-5(6(4)12)13(14)15/h1-2H,12H2
SMILES	[O-][N+](=O)c1cc(cc(c1N)Cl)C(F)(F)F
InChI Key	JLWRJMVXRUKFPA-UHFFFAOYSA-N
Exact Mass	240.567 g/mol

Data and Resources

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

Field	Value
DOI	10.14272/JLWRJMVXRUKFPA-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/JLWRJMVXRUKFPA-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:13:27.006967
MetadataModified	2024-09-23T09:20:39.074855
MetadataPublished	2023-12-23

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : SG-CCP3690 Date : 20231220 Start time : 21.24 h Instrument : spect Label : CCP-3520 ID : 288863 Solvent : DMSO Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : SG-CCP-3690 Date : 20231221 Start time : 4.08 h Instrument : spect Label : CCP-3520 ID : 288863 Solvent : chloroform-D1 (CDCl3)