Dataset

MS_87_700MHz.1d

Chemical Info

InChI	InChI=1S/C25H24FNO/c1-18-13-14-22(20-10-4-3-9-19(18)20)25(28)23-17-27(16-8-2-7-15-26)24-12-6-5-11-21(23)24/h3-6,9-14,17H,2,7-8,15-16H2,1H3
SMILES	CC1=CC=C(C(=O)C2=CN(CCCCCF)C3=CC=CC=C23)C2=C1C=CC=C2
InChI Key	IGBHZHCGWLHBAE-UHFFFAOYSA-N

Data and Resources

• MS_87_700MHz.1dHTML
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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p84.s717.d3531
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3531
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T17:04:54.596127
MetadataModified	2025-02-03T17:04:54.596133
MetadataPublished	2025-01-09 07:49:00
Related Molecule

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 1H NMR spectrum by dimensionality : 1 NMR probe : Z124265_0001 (CP TCI 700S3 H-C/N-D-05 Z LT) Temperature : 298.0044 K magnetic field strength : 16.45095069936181 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 20.1268592711398 number of data points : 3 points relaxation time measurement : 3 seconds

Data-Source Molecule ID	Data-Source
PD020026	ProbesDrugs
66570720	PubChem
SCHEMBL16201690	SureChEMBL
J3.085.476D	Nikkaji
HMDB0242280	Human Metabolome Database
P4KP9PRG29	FDA SRS
DTXSID20159387	EPA CompTox Dashboard
ZINC000077031500	ZINC
The data in this table is sourced from UniChem at EBI.