Dataset

MS-234.1d

Chemical Info

InChI	InChI=1S/C22H24N4O/c1-22(2,17-11-5-3-6-12-17)24-21(27)20-18-13-7-8-14-19(18)26(25-20)16-10-4-9-15-23/h3,5-8,11-14H,4,9-10,16H2,1-2H3,(H,24,27)
SMILES	CC(C)(NC(=O)C1=NN(CCCCC#N)C2=CC=CC=C12)C1=CC=CC=C1
InChI Key	JGTSOWOPISVAHG-UHFFFAOYSA-N

Data and Resources

• MS-234.1dHTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p84.s710.d3499
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3499
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T15:38:12.741523
MetadataModified	2025-02-03T15:38:12.741530
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 : Z116098_0888 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 298.1463 K magnetic field strength : 9.39863077686478 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 20.4829714797442 number of data points : 10 points relaxation time measurement : 1 seconds

Data-Source Molecule ID	Data-Source
CB23375794	ChemicalBook
117650402	PubChem
ZINC000575598516	ZINC
V6DM582RV1	FDA SRS
SCHEMBL16173797	SureChEMBL
PD043873	ProbesDrugs
The data in this table is sourced from UniChem at EBI.