Dataset

MS_409.hsqc

Chemical Info

InChI	InChI=1S/C20H27N3O3/c1-6-7-10-13-23-15-12-9-8-11-14(15)16(22-23)18(24)21-17(19(25)26-5)20(2,3)4/h6,8-9,11-12,17H,1,7,10,13H2,2-5H3,(H,21,24)
SMILES	C=CCCCN1N=C(C(=O)NC(C(=O)OC)C(C)(C)C)C2=CC=CC=C21
InChI Key	LWOCBHBFWNGPGM-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.s723.d3565
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3565
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T17:03:53.219265
MetadataModified	2025-02-03T17:03:53.219271
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 : 5 mm CPTCI 1H-13C/15N/D Z-GRD Z124265/0001 Temperature : 298.002 K irradiation frequency : 700.44 MHz , 176.125778 MHz magnetic field strength : 16.45095069936181 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3 Spectral Width : 12.0174009913184 , 166.004771665173 number of data points : 2 points relaxation time measurement : 1 seconds

Data-Source Molecule ID	Data-Source
155882955	PubChem
PD131096	ProbesDrugs
The data in this table is sourced from UniChem at EBI.