Dataset

MS_449.hsqc

Chemical Info

InChI	InChI=1S/C21H31N3O3/c1-6-8-11-14-24-16-13-10-9-12-15(16)17(23-24)19(25)22-18(21(3,4)5)20(26)27-7-2/h9-10,12-13,18H,6-8,11,14H2,1-5H3,(H,22,25)
SMILES	CCCCCN1N=C(C(=O)NC(C(=O)OCC)C(C)(C)C)C2=CC=CC=C21
InChI Key	HKKKXLZFEZHHFC-UHFFFAOYSA-N

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p84.s716.d3527
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3527
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T17:08:53.097665
MetadataModified	2025-02-03T17:08:53.097671
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 : 297.9671 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
162705328	PubChem
PD151337	ProbesDrugs
The data in this table is sourced from UniChem at EBI.