Dataset

MS-388.hmbc

Chemical Info

InChI	InChI=1S/C22H24FN3O3/c1-4-29-22(28)19(14(2)3)24-21(27)20-17-7-5-6-8-18(17)26(25-20)13-15-9-11-16(23)12-10-15/h5-12,14,19H,4,13H2,1-3H3,(H,24,27)
SMILES	CCOC(=O)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(C)C
InChI Key	YOECWCNJGHHTMN-UHFFFAOYSA-N

Data and Resources

• MS-388.hmbcHTML
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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p84.s719.d3547
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3547
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T17:06:16.861138
MetadataModified	2025-02-03T17:06:16.861144
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 : Z116098_0888 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 298.1486 K irradiation frequency : 400.169999999 MHz , 100.622826533 MHz magnetic field strength : 9.39863077686478 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : hmbcetgpl3nd Spectral Width : 13.1522326699344 , 220.030094602216 number of data points : 8 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
139598057	PubChem
PD044669	ProbesDrugs
The data in this table is sourced from UniChem at EBI.