Dataset

MS_465.hsqc

Chemical Info

InChI	InChI=1S/C18H26N4O2/c1-5-6-11-22-13-10-8-7-9-12(13)14(21-22)17(24)20-15(16(19)23)18(2,3)4/h7-10,15H,5-6,11H2,1-4H3,(H2,19,23)(H,20,24)
SMILES	CCCCN1N=C(C(=O)NC(C(N)=O)C(C)(C)C)C2=CC=CC=C21
InChI Key	GPWADXHYJAZPAX-UHFFFAOYSA-N

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p84.s727.d3586
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3586
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T17:04:10.400035
MetadataModified	2025-02-03T17:04:10.400041
MetadataPublished	2025-01-09 07:49:00
Related Molecule

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 1H , 13C NMR spectrum by dimensionality : 2 NMR probe : Z125339_0020 (PA TBO 400S1 BB-H/F-D-05 Z FB) Temperature : 298.0206 K irradiation frequency : 400.169999999 MHz , 100.622826533 MHz magnetic field strength : 9.39863077686478 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3 Spectral Width : 15.6182887901094 , 165.003861462911 number of data points : 3 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
PD126389	ProbesDrugs
162787825	PubChem
The data in this table is sourced from UniChem at EBI.