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/C8H9NO/c1-6-3-4-9-8(5-6)7(2)10/h3-5H,1-2H3
SMILES	Cc1ccnc(c1)C(=O)C
InChI Key	HRVQMQWVGKYDCF-UHFFFAOYSA-N
Exact Mass	135.163 g/mol

Data and Resources

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

Field	Value
DOI	10.14272/HRVQMQWVGKYDCF-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/HRVQMQWVGKYDCF-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:13:00.797298
MetadataModified	2024-09-23T09:20:37.243139
MetadataPublished	2023-12-20

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-CCP-3683 Date : 20231213 Start time : 0.58 h Instrument : spect Label : CCP-3513 ID : 287596 Solvent : DMSO Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : SG-CCP-3683 Date : 20231211 Start time : 19.50 h Instrument : spect Label : CCP-3513 ID : 287596 Solvent : chloroform-D1 (CDCl3)