Dataset

MS-381.hmbc

Chemical Info

InChI	InChI=1S/C23H27FN2O/c1-23(2,18-11-5-3-6-12-18)25-22(27)20-17-26(16-10-4-9-15-24)21-14-8-7-13-19(20)21/h3,5-8,11-14,17H,4,9-10,15-16H2,1-2H3,(H,25,27)
SMILES	CC(C)(NC(=O)C1=CN(CCCCCF)C2=CC=CC=C12)C1=CC=CC=C1
InChI Key	ZJCYQNSYQBCKOD-UHFFFAOYSA-N

Data and Resources

• MS-381.hmbcHTML
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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p84.s722.d3562
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3562
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T17:03:45.910325
MetadataModified	2025-02-03T17:03:45.910331
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 : 298.4379 K irradiation frequency : 400.169999999 MHz , 100.622826533 MHz magnetic field strength : 9.39863077686478 Tesla number of scans : 12 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
ZINC000299817373	ZINC
117650397	PubChem
J3.667.562D	Nikkaji
7BN4RS63UV	FDA SRS
CHEMBL5220222	ChEMBL
SCHEMBL16173791	SureChEMBL
PD017955	ProbesDrugs
CB43152511	ChemicalBook
The data in this table is sourced from UniChem at EBI.