Dataset

MS_312.hmbc

Chemical Info

InChI	InChI=1S/C22H23FN2O3/c1-14(2)20(22(27)28-3)24-21(26)18-13-25(19-7-5-4-6-17(18)19)12-15-8-10-16(23)11-9-15/h4-11,13-14,20H,12H2,1-3H3,(H,24,26)
SMILES	COC(=O)C(NC(=O)C1=CN(CC2=CC=C(F)C=C2)C2=C1C=CC=C2)C(C)C
InChI Key	NYQOGZPXNJSYDW-UHFFFAOYSA-N

Data and Resources

• MS_312.hmbcHTML
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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p84.s721.d3555
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3555
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T16:59:21.428329
MetadataModified	2025-02-03T16:59:21.428335
MetadataPublished	2025-01-09 07:49:00
Related Molecule

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 1H , 13C NMR spectrum by dimensionality : 2 NMR probe : Z125339_0020 (PA TBO 400S1 BB-H/F-D-05 Z FB) Temperature : 298.0021 K irradiation frequency : 400.169999999 MHz , 100.622826533 MHz magnetic field strength : 9.39863077686478 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : hmbcetgpl3nd Spectral Width : 8.92473848758358 , 220.030094602216 number of data points : 9 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
PD044106	ProbesDrugs
168314160	PubChem
The data in this table is sourced from UniChem at EBI.