Dataset

MS-309.hmbc

Chemical Info

InChI	InChI=1S/C20H28FN3O3/c1-20(2,3)17(19(26)27-4)22-18(25)16-14-10-6-7-11-15(14)24(23-16)13-9-5-8-12-21/h6-7,10-11,17H,5,8-9,12-13H2,1-4H3,(H,22,25)/t17-/m1/s1
SMILES	COC(=O)[C@@H](NC(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C(C)(C)C
InChI Key	PWEKNGSNNAKWBL-QGZVFWFLSA-N

Data and Resources

• MS-309.hmbcHTML
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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p84.s712.d3510
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3510
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T17:06:24.000844
MetadataModified	2025-02-03T17:06:24.000850
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 : 298.4339 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
PD064853	ProbesDrugs
121491649	PubChem
FD7BD1M9FY	FDA SRS
The data in this table is sourced from UniChem at EBI.