Dataset

MS_311.1d

Chemical Info

molecular Image

InChI	InChI=1S/C21H29FN2O3/c1-21(2,3)18(20(26)27-4)23-19(25)16-14-24(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,18H,5,8-9,12-13H2,1-4H3,(H,23,25)
SMILES	COC(=O)C(NC(=O)C1=CN(CCCCCF)C2=CC=CC=C12)C(C)(C)C
InChI Key	CHSUEEBESACQDV-UHFFFAOYSA-N

Data and Resources

MS_311.1dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p84.s711.d3502
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3502
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T17:04:44.868410
MetadataModified	2025-02-03T17:04:44.868416
MetadataPublished	2025-01-09 07:49:00
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 13C NMR spectrum by dimensionality : 1 NMR probe : Z125339_0020 (PA TBO 400S1 BB-H/F-D-05 Z FB) Temperature : 297.9993 K magnetic field strength : 9.39662869817959 Tesla number of scans : 1024 scans nuclear magnetic resonance pulse sequence : zgpg30 Spectral Width : 236.597836844585 number of data points : 10 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
155289612	PubChem
PD053816	ProbesDrugs
The data in this table is sourced from UniChem at EBI.