Dataset

MS-205.hsqc

Chemical Info

InChI	InChI=1S/C23H30ClN3O/c24-8-4-1-5-9-27-20-7-3-2-6-19(20)21(26-27)22(28)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-3,6-7,16-18H,1,4-5,8-15H2,(H,25,28)
SMILES	O=C(NC12CC3CC(CC(C3)C1)C2)C1=NN(CCCCCCl)C2=CC=CC=C12
InChI Key	LGENBCKWDLSPTD-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.s724.d3568
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3568
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T17:06:26.427467
MetadataModified	2025-02-03T17:06:26.427473
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 : Z116098_0888 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 298.1739 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 : 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
CB04659143	ChemicalBook
PD017317	ProbesDrugs
ZJ7QK7R2SR	FDA SRS
ZINC000575415306	ZINC
129514129	PubChem
The data in this table is sourced from UniChem at EBI.