Dataset

MS-364-neu.hmbc

Chemical Info

InChI	InChI=1S/C20H27FN2O3/c1-20(2,3)17(19(25)26-4)22-18(24)15-13-23(12-8-7-11-21)16-10-6-5-9-14(15)16/h5-6,9-10,13,17H,7-8,11-12H2,1-4H3,(H,22,24)
SMILES	COC(=O)C(NC(=O)C1=CN(CCCCF)C2=CC=CC=C12)C(C)(C)C
InChI Key	QIKHYQCWGUGFBB-UHFFFAOYSA-N

Data and Resources

• MS-364-neu.hmbcHTML
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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p84.s707.d3483
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3483
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T16:59:32.127273
MetadataModified	2025-02-03T16:59:32.127280
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 : 298.1457 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 : 9.2552823760216 , 220.030094602216 number of data points : 9 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
PD130913	ProbesDrugs
163183664	PubChem
The data in this table is sourced from UniChem at EBI.