Diethyl-[2-(2-hydroxy-2,2-diphenyl-
acetoxy)-ethyl]-ammonium

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C20H26NO3
Molecular Weight: 328.425
InChI= 1/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-
14-18/h5-14,23H,3-4,15-16H2,1-2H3/p+1/fC20H26NO3/h21H/q+1
IUPAC Name:  Diethyl-[2-(2-hydroxy-2,2-diphenyl-acetoxy)-ethyl]-ammonium
PubChem: 5255542
NMRShiftDB: 75420
Spectrometer: 500 MHz
Solvent: DMSO-d6
Provided by:  E. Pretsch et al., Computer-Aided Structure Elucidation, WILEY-VCH 2002.


 

1D Proton Resonances From Book:


$> cat proton.ll
10.57   0.96
7.34    9.99
6.74    0.98
4.52    2.01
3.35    .84
3.34    .84
3.33    .84
3.00    0.80
2.98    1.20
2.96    1.20
2.94    0.80
1.12    1.5
1.10    3.0
1.08    1.5
			
 

1D Carbon Resonances From Book:


$> cat carbon.ll
172.61
142.98
127.87
127.58
126.98
80.73
60.00
49.08
46.72
8.37
			
 

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: 0.974491 ( 5255542)    2: 0.973251 ( 2381224)    3: 0.965953 ( 2304253)
    4: 0.965318 (   60362)    5: 0.945467 (   56828)    6: 0.941370 ( 6952940)
    7: 0.935137 ( 2181663)    8: 0.933233 (   17035)    9: 0.932515 (   48969)
   10: 0.928956 (   18261)
			

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: 0.955682 ( 5255542)    2: 0.910689 (   13482)    3: 0.908406 (  104493)
    4: 0.904243 (    4134)    5: 0.902969 (   13483)    6: 0.900219 ( 6997652)
    7: 0.899603 (    9330)    8: 0.898591 ( 1551362)    9: 0.895736 (   56864)
   10: 0.892584 (   55707)
			

Comments:

The correct structure obtains the top FindIt place.


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