2-Methoxy-N-(3-methoxypropyl)
isonicotinamide

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C11H16N2O3
Molecular Weight: 224.256
InChI= 1/C11H16N2O3/c1-15-7-3-5-13-11(14)9-4-6-12-10(8-9)16-2/h4,6,8H,3,5,7H2,1-2H3,
(H,13,14)/f/h13H
IUPAC Name:  2-Methoxy-N-(3-methoxypropyl)isonicotinamide
PubChem: 5323896
NMRShiftDB: 76062
Spectrometer: Bruker AV 400 MHz
Solvent: DMSO-d6
Provided by:  Dr. Till Kühn, Bruker BioSpin

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)32768168278.146-1674.0511 m 19 s
carbon (3)327683425125.628-531.9882 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  164.2446  0.00058     0.304   0.0718    1.03895  0.477898    2.267  0.1536
   2  164.0708  0.00064     0.390   0.0788    0.73370  0.246886    2.267  0.1536
   3  147.5358  0.00027     1.330   0.0887    0.60743  0.062832    2.126  0.0666
   4  144.8425  0.00070     0.401   0.0855    0.87772  0.337705    2.164  0.2129
   5  114.7075  0.00031     1.390   0.0988    0.54535  0.059180    2.287  0.0712
   6  108.3361  0.00030     1.393   0.0977    0.56450  0.059915    2.185  0.0700
   7   69.5895  0.00023     1.533   0.0875    0.63064  0.057086    2.110  0.0571
   8   57.9240  0.00029     1.206   0.0897    0.66866  0.080576    2.069  0.0744
   9   53.5433  0.00023     1.197   0.0781    0.76514  0.082617    2.139  0.0647
  10   36.6230  0.00043     1.520   0.1197    0.42228  0.048220    2.056  0.0789
  11   28.9983  0.00041     1.543   0.1189    0.43942  0.048833    2.080  0.0768
				
 

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 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.952875 ( 5323896)    2: 0.952698 ( 3875993)    3: 0.952266 ( 2853125)
    4: 0.948745 ( 3800617)    5: 0.947988 ( 4191492)    6: 0.947216 (  186431)
    7: 0.945495 (  113300)    8: 0.944669 ( 3062845)    9: 0.944381 (  110089)
   10: 0.941097 (   95288)
			

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

The correct structure is at position 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.863842 ( 8042997)    2: 0.852346 ( 5323896)    3: 0.850246 ( 3888654)
    4: 0.842332 (  310625)    5: 0.841602 (  173941)    6: 0.839571 (  282011)
    7: 0.839353 ( 3935802)    8: 0.839171 ( 3749160)    9: 0.838514 ( 7241141)
   10: 0.837091 ( 2182636)
			

Comments:

Determined Parameter Values

The NMRanalyst determined parameters for the carbon spectrum (top spectrum on this page) are shown. Individual baseline heights with their marginal standard deviations are shown at the bottom of the above figure. Each error is an insignificant fraction of the spectral noise level. NMRanalyst corrects Bruker baseline distortions based on it.

FindIt identifies the correct structure for MF and proton data.


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