Dataset

MS-411.hsqc

Chemical Info

InChI	InChI=1S/C22H31FN2O3/c1-5-28-21(27)19(22(2,3)4)24-20(26)17-15-25(14-10-6-9-13-23)18-12-8-7-11-16(17)18/h7-8,11-12,15,19H,5-6,9-10,13-14H2,1-4H3,(H,24,26)
SMILES	CCOC(=O)C(NC(=O)C1=CN(CCCCCF)C2=CC=CC=C12)C(C)(C)C
InChI Key	RNWBJOCYFGGMRJ-UHFFFAOYSA-N

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p84.s713.d3514
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3514
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T17:04:28.117680
MetadataModified	2025-02-03T17:04:28.117686
MetadataPublished	2025-01-09 07:49:00
Related Molecule

Field	Value
Measurement Technique	heteronuclear single quantum 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 : 298.1714 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 : hsqcedetgpsisp2.3 Spectral Width : 15.6182887901094 , 165.003861462911 number of data points : 3 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
PD130959	ProbesDrugs
162368718	PubChem
The data in this table is sourced from UniChem at EBI.