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

Directory	npF2	NS	swF2	spF2	npF1	swF1	spF1	time
proton (1)	32768	16	8278.146	-1674.131				1 m 19 s
carbon (3)	32768	34	25125.628	-531.909				2 m 20 s

1D Proton Spectrum:

1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

 # 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:

Automated VerifyIt Carbon Assignments:

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

The correct structure is at position 6.

 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.

 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.