Dataset

Thymoquinone.hsqc

Chemical Info

InChI	InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
SMILES	CC1=CC(=O)C(C(C)C)=CC1=O
InChI Key	KEQHJBNSCLWCAE-UHFFFAOYSA-N
Molecular Formula	C10H12O2
Exact Mass	164.200 g/mol

Data and Resources

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Metadata Information

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• Measurement

Field	Value
DOI	10.57992/nmrxiv.p36.s228.d1316
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1316
Version
Author	Sandro Spiller, Peter Mettke, Hans-Ullrich Siehl, Klaus-Peter Zeller, Dieter Sicker, Prof. Dr. Stefan Berger
Maintainer
Language	english
MetadataCreated	2024-04-22T15:46:00.889503
MetadataModified	2024-04-22T15:46:00.889511
MetadataPublished	2023-12-21 15:48:20

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 1H , 13C NMR spectrum by dimensionality : 2 NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080 Temperature : 298.1 K irradiation frequency : 399.952 MHz , 100.56801 MHz magnetic field strength : 9.3935106991479 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : hsqcetgp Spectral Width : 8.013751714424 , 160.108603527468 number of data points : 2 points relaxation time measurement : 2 seconds