Dataset

MS-194.cosy

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.cosyHTML
  Explore

  • More information
  • Go to resource

• correlation-spectro...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p84.s726.d3580
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3580
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T17:05:09.017548
MetadataModified	2025-02-03T17:05:09.017554
MetadataPublished	2025-01-09 07:49:00
Related Molecule

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 1H , 1H NMR spectrum by dimensionality : 2 NMR probe : Z116098_0888 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 298.1277 K irradiation frequency : 400.169999999 MHz , 400.169999999 MHz magnetic field strength : 9.39863077686478 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : cosygpmfphpp Spectral Width : 13.1522326699344 , 13.1522326699344 number of data points : 7 points relaxation time measurement : 2 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.