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

Directory	npF2	NS	swF2	spF2	npF1	swF1	spF1	time
proton (1)	32768	16	8278.146	-1674.051				1 m 19 s
carbon (3)	32768	34	25125.628	-531.988				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  164.2446  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:

Automated VerifyIt Carbon Assignments:

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

The correct structure is at position 1.

 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.

 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:

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.