Dataset

MS-363-neu.hmbc

Chemical Info

InChI	InChI=1S/C21H24N4O2/c1-2-3-13-25-18-12-8-7-11-16(18)19(24-25)21(27)23-17(20(22)26)14-15-9-5-4-6-10-15/h4-12,17H,2-3,13-14H2,1H3,(H2,22,26)(H,23,27)
SMILES	CCCCN1N=C(C(=O)NC(CC2=CC=CC=C2)C(N)=O)C2=CC=CC=C21
InChI Key	OYARCJMQMAFMTG-UHFFFAOYSA-N

Data and Resources

• MS-363-neu.hmbcHTML
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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p84.s715.d3525
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3525
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T17:02:19.112669
MetadataModified	2025-02-03T17:02:19.112675
MetadataPublished	2025-01-09 07:49:00
Related Molecule

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 1H , 13C NMR spectrum by dimensionality : 2 NMR probe : Z116098_0888 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 298.1467 K irradiation frequency : 400.169999999 MHz , 100.622826533 MHz magnetic field strength : 9.39863077686478 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : hmbcetgpl3nd Spectral Width : 13.1522326699344 , 220.030094602216 number of data points : 8 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
PD096461	ProbesDrugs
CB94670705	ChemicalBook
168313967	PubChem
The data in this table is sourced from UniChem at EBI.