Dataset

MS-194.1d

Chemical Info

InChI	InChI=1S/C21H22FN3O3/c1-13(2)18(21(27)28-3)23-20(26)19-16-6-4-5-7-17(16)25(24-19)12-14-8-10-15(22)11-9-14/h4-11,13,18H,12H2,1-3H3,(H,23,26)
SMILES	COC(=O)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(C)C
InChI Key	FRFFLYJQPCIIQB-UHFFFAOYSA-N

Data and Resources

• MS-194.1dHTML
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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p84.s726.d3579
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3579
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T17:05:06.643754
MetadataModified	2025-02-03T17:05:06.643760
MetadataPublished	2025-01-09 07:49:00
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 13C NMR spectrum by dimensionality : 1 NMR probe : Z116098_0888 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 298.1481 K magnetic field strength : 9.39662869817959 Tesla number of scans : 4096 scans nuclear magnetic resonance pulse sequence : zgpg30 Spectral Width : 236.597836844585 number of data points : 10 points relaxation time measurement : 1 seconds

Data-Source Molecule ID	Data-Source
J3.458.528H	Nikkaji
2N1280157D	FDA SRS
119058044	PubChem
PD046286	ProbesDrugs
HMDB0254816	Human Metabolome Database
The data in this table is sourced from UniChem at EBI.