2-Methoxy-N-
(3-morpholin-4-ylpropyl)isonicotinamide

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C13H19N3O2
Molecular Weight: 249.309
InChI= 1/C13H19N3O2/c1-18-12-10-11(4-5-14-12)13(17)15-6-9-16-7-2-3-8-16/h4-5,10H,2-3,6-
9H2,1H3,(H,15,17)/f/h15H
IUPAC Name:  2-Methoxy-N-(3-morpholin-4-ylpropyl)isonicotinamide
PubChem: 5323898
NMRShiftDB: 76064
Spectrometer: Bruker AV 400 MHz
Solvent: DMSO-d6
Provided by:  Dr. Till Kühn, Bruker BioSpin

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)32768168278.146-1674.0911 m 19 s
carbon (3)327683425125.628-532.0252 m 20 s


1D Proton Spectrum:

1D Proton Spectrum


Original 1D Carbon Spectrum:

Original 1D Carbon Spectrum


1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

1D Carbon Spectrum


 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 10 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 5.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.945056 ( 2117687)    2: 0.942343 (  392409)    3: 0.942225 (  394360)
    4: 0.939756 ( 5077890)    5: 0.938007 ( 5323898)    6: 0.935370 ( 8044855)
    7: 0.935108 ( 8528579)    8: 0.932756 (  653131)    9: 0.932122 ( 2985861)
   10: 0.931739 ( 6412285)
			

Top 10 FindIt Molecular Structures Consistent With Molecular Formula, and Proton and Carbon Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.826192 ( 5323898)    2: 0.826032 ( 8690033)    3: 0.814884 ( 1132695)
    4: 0.814624 (  640051)    5: 0.805563 ( 3363321)    6: 0.805324 ( 4609860)
    7: 0.795111 ( 2412464)    8: 0.787054 ( 2117687)    9: 0.783068 ( 4741190)
   10: 0.780613 (  595798)
			

Comments:

The signal-to-noise ratio in both 1D spectra is too poor to detect all expected resonances. The resulting FindIt placement for the correct structure is accordingly compromised.


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