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

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C14H21N3O3
Molecular Weight: 279.335
InChI= 1/C14H21N3O3/c1-19-13-11-12(3-5-15-13)14(18)16-4-2-6-17-7-9-20-10-8-
17/h3,5,11H,2,4,6-10H2,1H3,(H,16,18)/f/h16H
IUPAC Name:  2-Methoxy-N-(3-morpholin-4-ylpropyl)isonicotinamide
Spectrometer: Bruker AV 400 MHz
Solvent: DMSO-d6
Provided by:  Dr. Till Kühn, Bruker BioSpin

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)32768168278.146-1671.9671 m 19 s
carbon (3)327683425125.628-531.8492 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  164.1978  0.00059     0.438   0.0895    0.85517  0.317008    2.173  0.1570
   2  164.0750  0.00060     0.350   0.0857    1.01528  0.490140    2.173  0.1570
   3  147.5496  0.00039     1.299   0.1115    0.51829  0.066996    2.160  0.0859
   4  144.8706  0.00074     0.395   0.0914    0.94401  0.415574    2.243  0.2316
   5  114.6957  0.00045     1.463   0.1235    0.43718  0.053075    2.083  0.0842
   6  108.3251  0.00041     1.384   0.1117    0.45837  0.054416    2.202  0.0808
   7   66.1342  0.00092     3.127   0.2011    0.15529  0.014084    2.157  0.0643
   8   55.9030  0.00081     1.537   0.1649    0.22485  0.034469    2.125  0.0413
   9   53.5490  0.00023     1.283   0.1012    0.70372  0.089946    2.124  0.0413
  10   53.2760  0.00053     3.211   0.1749    0.20382  0.015421    2.124  0.0413
  11   37.7655  0.00168     1.911   0.2637    0.18282  0.035713    2.337  0.1381
  12   25.6713  0.00157     1.414   0.1900    0.19147  0.036314    2.166  0.1344
				
 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 35 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 32.

FindIt Structures

 Best 35 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.918029 ( 7590838)    2: 0.917648 ( 7590891)    3: 0.916439 ( 7504905)
    4: 0.916237 ( 2195581)    5: 0.915454 ( 7590862)    6: 0.915138 ( 2195876)
    7: 0.915115 ( 9377904)    8: 0.914425 (  242113)    9: 0.910127 ( 8064986)
   10: 0.909871 ( 9042238)   11: 0.909589 ( 7590899)   12: 0.908914 ( 4860909)
   13: 0.908754 (  307311)   14: 0.908681 ( 2996224)   15: 0.907967 ( 8485313)
   16: 0.907075 ( 2205124)   17: 0.906873 (10039260)   18: 0.906771 ( 7033566)
   19: 0.906738 ( 7541651)   20: 0.906663 ( 3102870)   21: 0.905921 ( 8551028)
   22: 0.905878 ( 3100169)   23: 0.905841 (   40047)   24: 0.905534 ( 3823815)
   25: 0.905412 ( 8694982)   26: 0.905192 ( 9856901)   27: 0.904468 ( 2211899)
   28: 0.904304 ( 4280403)   29: 0.903336 ( 8554631)   30: 0.902810 ( 7292828)
   31: 0.902388 ( 8556459)   32: 0.900527 (      U6)   33: 0.899939 ( 3487425)
   34: 0.899742 ( 8797236)   35: 0.899603 ( 1300787)
			

Top 10 FindIt Molecular Structures Consistent With 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: 0.910475 (      U6)    2: 0.888969 ( 4584260)    3: 0.878834 ( 4077212)
    4: 0.869762 (10088316)    5: 0.867692 (  704129)    6: 0.867585 ( 7415818)
    7: 0.865779 (10429622)    8: 0.865424 ( 5323898)    9: 0.864800 ( 8064985)
   10: 0.862674 ( 7217353)
			

Comments:

The correct structure obtains FindIt position one for proton and carbon spectral resonances.


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