N-(3-Furylmethyl)-2-
methoxyisonicotinamide

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C12H12N2O3
Molecular Weight: 232.235
InChI= 1/C12H12N2O3/c1-16-11-6-10(2-4-13-11)12(15)14-7-9-3-5-17-8-9/h2-6,8H,7H2,1H3,
(H,14,15)/f/h14H
IUPAC Name:  N-(3-Furylmethyl)-2-methoxyisonicotinamide
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)327683425125.628-532.2342 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  164.1871  0.00050     0.423   0.0803    1.03414  0.391620    2.124  0.1439
   2  164.1048  0.00053     0.367   0.0794    1.07769  0.488958    2.124  0.1439
   3  151.7908  0.00054     0.392   0.0749    1.29385  0.564551    2.064  0.1914
   4  147.6331  0.00030     1.419   0.0993    0.56096  0.060087    2.054  0.0700
   5  144.3174  0.00058     0.455   0.0838    0.95119  0.331007    2.137  0.1840
   6  142.2089  0.00025     1.135   0.0836    0.83030  0.108337    2.240  0.0736
   7  114.7371  0.00032     1.265   0.0974    0.60633  0.072575    2.212  0.0769
   8  110.5156  0.00027     1.448   0.1017    0.67893  0.076599    2.225  0.0701
   9  108.4690  0.00030     1.342   0.0991    0.60923  0.068948    2.120  0.0731
  10  107.1636  0.00023     1.219   0.0850    0.90612  0.114675    2.148  0.0696
  11   53.5760  0.00029     1.327   0.0979    0.63535  0.074545    2.123  0.0738
  12   36.0801  0.00065     1.858   0.1650    0.30833  0.038559    2.190  0.0887
				
 

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 7.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.927903 ( 2590023)    2: 0.926324 ( 2973092)    3: 0.926103 (11425660)
    4: 0.925098 ( 2145348)    5: 0.924944 ( 8003043)    6: 0.924243 ( 3162230)
    7: 0.922773 (      U3)    8: 0.922721 ( 5323872)    9: 0.922519 (  736352)
   10: 0.922408 ( 7293076)
			

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: 0.933601 ( 5323872)    2: 0.876175 (      U3)    3: 0.875232 ( 3819220)
    4: 0.873840 ( 7638085)    5: 0.872686 ( 7640458)    6: 0.865108 (10149561)
    7: 0.861220 ( 7990403)    8: 0.859242 ( 3608061)    9: 0.855703 ( 9220358)
   10: 0.855174 (  623704)
			

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