Dataset

MS_469.hmbc

Chemical Info

InChI	InChI=1S/C21H30N2O/c1-2-3-9-14-23-16-17(19-12-7-8-13-20(19)23)15-21(24)22-18-10-5-4-6-11-18/h7-8,12-13,16,18H,2-6,9-11,14-15H2,1H3,(H,22,24)
SMILES	CCCCCN1C=C(CC(=O)NC2CCCCC2)C2=CC=CC=C21
InChI Key	SYYOOLIGHZEOKJ-UHFFFAOYSA-N

Data and Resources

• MS_469.hmbcHTML
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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p84.s709.d3490
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3490
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T17:05:18.524569
MetadataModified	2025-02-03T17:05:18.524575
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 : Z125339_0020 (PA TBO 400S1 BB-H/F-D-05 Z FB) Temperature : 298.0029 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 : hmbcetgpl3nd Spectral Width : 9.61126397328895 , 220.030094602216 number of data points : 9 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
PD165871	ProbesDrugs
165361915	PubChem
The data in this table is sourced from UniChem at EBI.