Dataset

MS-390.1d

Chemical Info

InChI	InChI=1S/C24H23FN2O/c25-15-6-1-7-16-27-17-21(20-12-4-5-14-23(20)27)24(28)26-22-13-8-10-18-9-2-3-11-19(18)22/h2-5,8-14,17H,1,6-7,15-16H2,(H,26,28)
SMILES	O=C(NC1=CC=CC2=C1C=CC=C2)C1=CN(CCCCCF)C2=C1C=CC=C2
InChI Key	DJKVOBZLMBHFKX-UHFFFAOYSA-N

Data and Resources

• MS-390.1dHTML
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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p84.s714.d3517
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3517
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T17:08:41.075676
MetadataModified	2025-02-03T17:08:41.075682
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 : Z116098_0888 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 298.4512 K magnetic field strength : 9.39662869817959 Tesla number of scans : 6144 scans nuclear magnetic resonance pulse sequence : zgpg30 Spectral Width : 236.597836844585 number of data points : 10 points relaxation time measurement : 1 seconds

Data-Source Molecule ID	Data-Source
118796566	PubChem
PD019240	ProbesDrugs
J3.413.831A	Nikkaji
CB42656948	ChemicalBook
3T22QDP4D9	FDA SRS
ZINC000095705085	ZINC
The data in this table is sourced from UniChem at EBI.