5-(3-Furyl)-8-methylhexahydroindolizin-
7(1H)-one

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C13H17NO2
Molecular Weight: 219.290
InChI= 1/C13H17NO2/c1-9-11-3-2-5-14(11)12(7-13(9)15)10-4-6-16-8-10/h4,6,8-9,11-12H,2-3,5,7H2,1H3
IUPAC Name:  5-(3-Furyl)-8-methylhexahydroindolizin-7(1H)-one
PubChem: 11608231
Spectrometer: Bruker DRX 600 MHz
Solvent: CDCl3
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384169615.385-1828.99859 s
carbon32768399336231.884-2178.8871 h 53 m


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  209.6435  0.00045     2.266   0.0924    0.13488  0.007709    1.271  0.0408
   2  143.3899  0.00005     4.290   0.0596    0.46613  0.010485    1.108  0.0139
   3  139.4453  0.00006     4.070   0.0615    0.37571  0.008492    1.110  0.0151
   4  126.6004  0.00051     2.114   0.0934    0.12850  0.007972    1.075  0.0442
   5  108.8892  0.00003     4.149   0.0491    0.79019  0.019019    0.997  0.0118
   6   70.3433  0.00004     4.094   0.0548    0.69792  0.018564    0.894  0.0135
   7   57.8573  0.00008     4.545   0.0869    0.39337  0.011655    0.740  0.0192
   8   52.0586  0.00004     4.668   0.0506    0.49940  0.009074    0.804  0.0109
   9   50.2978  0.00012     4.359   0.0714    0.20238  0.004657    0.797  0.0163
  10   48.4078  0.00012     4.585   0.0700    0.19735  0.004248    0.791  0.0153
  11   30.3439  0.00016     4.150   0.1500    0.34906  0.018815    0.765  0.0361
  12   21.3149  0.00004     4.422   0.0523    0.57411  0.012072    0.721  0.0118
  13   10.4826  0.00003     4.649   0.0452    0.58747  0.010167    0.660  0.0097
				
 

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 6.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.950661 (  229301)    2: 0.950163 (  599881)    3: 0.949431 ( 7016538)
    4: 0.948940 ( 7145410)    5: 0.948903 ( 1234652)    6: 0.948605 (      U6)
    7: 0.948562 ( 7145418)    8: 0.948256 ( 2761862)    9: 0.948048 ( 2760640)
   10: 0.947765 ( 2761854)
			

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: 0.867179 (      U6)    2: 0.852208 ( 1205553)    3: 0.846046 ( 1899797)
    4: 0.841850 ( 4792863)    5: 0.835793 (  216998)    6: 0.833742 (  423280)
    7: 0.833633 ( 3055071)    8: 0.833626 ( 2276373)    9: 0.832519 ( 5386918)
   10: 0.831766 ( 3033464)
			

Comments:

FindIt based on proton and carbon information identifies the correct structure.


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