2-Methoxy-N-[2-(1-methylpyrrolidin-
2-yl)ethyl]isonicotinamide

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C14H21N3O2
Molecular Weight: 263.335
InChI= 1/C14H21N3O2/c1-17-9-3-4-12(17)6-8-16-14(18)11-5-7-15-13(10-11)19-2/h5,7,10,12H,3-
4,6,8-9H2,1-2H3,(H,16,18)/f/h16H
IUPAC Name:  2-Methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]isonicotinamide
Spectrometer: Bruker AV 400 MHz
Solvent: DMSO-d6
Provided by:  Dr. Till Kühn, Bruker BioSpin

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)32768168278.146-1674.1311 m 19 s
carbon (3)327683425125.628-531.9092 m 20 s


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

1D Carbon Spectrum

 # C   SHIFT[ppm]+/-Err     INTEGRAL+/-Err  RELAXATION[s]+/-Err PHASE[rad]+/-Err
 -------------------------------------------------------------------------------
   1  164.0826  0.00050     0.455   0.0786    0.90521  0.289584    2.376  0.1437
   2  164.0475  0.00085     0.342   0.0914    0.60510  0.239762    2.376  0.1436
   3  147.5739  0.00036     1.039   0.0931    0.59622  0.083270    2.065  0.0877
   4  144.8657  0.00048     0.297   0.0753    1.26311  0.724551    2.058  0.0813
   5  114.6471  0.00046     1.040   0.0982    0.47936  0.066755    2.143  0.0943
   6  108.2849  0.00040     0.989   0.0927    0.57779  0.084296    2.177  0.0939
   7   63.7692  0.00243     0.813   0.1650    0.18700  0.053576    1.929  0.2031
   8   56.5596  0.00175     1.078   0.1605    0.18973  0.039872    2.218  0.1489
   9   53.5463  0.00030     1.035   0.0850    0.71651  0.102115    2.189  0.0838
  10   36.7295  0.00090     1.327   0.1572    0.29635  0.049856    2.282  0.1185
  11   29.9515  0.00138     1.181   0.1532    0.21078  0.038402    2.051  0.1294
  12   21.6336  0.00056     1.126   0.1107    0.40396  0.057167    2.162  0.0982
				
 

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 6.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.851421 (11777549)    2: 0.850254 ( 8120754)    3: 0.848328 (11658984)
    4: 0.847968 (11153120)    5: 0.847614 (  244313)    6: 0.846983 (      U9)
    7: 0.846186 ( 3050045)    8: 0.846081 (11149707)    9: 0.845970 (10682981)
   10: 0.845856 ( 3589026)
			

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: 0.841697 (      U9)    2: 0.800974 (11149707)    3: 0.800201 (11673374)
    4: 0.795116 (10682981)    5: 0.793933 ( 4548444)    6: 0.787889 ( 4192632)
    7: 0.783227 (  840634)    8: 0.782070 ( 3590294)    9: 0.779696 (  858402)
   10: 0.777305 ( 5191485)
			

Comments:

The top structure using molecular formula, proton, and carbon information is the correct one. Without molecular formula, the placement is 87 for the correct structure, as two of its carbons was not detected.


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