Phosphonoacetic acid triethyl ester
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C8H17O5P
Molecular Weight: 224.191
InChI= 1/C8H17O5P/c1-4-11-8(9)7-14(10,12-5-2)13-6-3/h4-7H2,1-3H3
IUPAC Name:  Ethyl 2-diethoxyphosphorylethanoate
CAS Number: 867-13-0
PubChem: 13345
NMRShiftDB: 75415
Spectrometer: 500 MHz
Solvent: CDCl3
Provided by:  E. Pretsch et al., Computer-Aided Structure Elucidation, WILEY-VCH 2002.


 

1D Proton Resonances From Book:


$> cat proton.ll
4.21    1.00
4.20    2.00
4.18    1.99
4.16    1.00
2.96    2.00
1.35    5.99
1.29    3.00
			
 

1D Carbon Resonances From Book:


$> cat carbon.ll
165.79
165.75
62.64
62.59
61.50
34.89
33.83
16.30
16.25
14.04
			

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: 0.991280 (   13345)    2: 0.984237 (  121720)    3: 0.970322 (  273771)
    4: 0.956089 ( 4564495)    5: 0.951117 ( 4489213)    6: 0.949615 ( 2773775)
    7: 0.946341 (  596772)    8: 0.945849 (  547076)    9: 0.943362 ( 4549019)
   10: 0.939821 (  518456)
			

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: 0.978972 (   13345)    2: 0.952624 ( 3614325)    3: 0.939450 (  215559)
    4: 0.939194 ( 3057428)    5: 0.935213 ( 4576324)    6: 0.933983 (  186031)
    7: 0.931908 ( 2303978)    8: 0.931534 (  346440)    9: 0.930245 (  247164)
   10: 0.925820 (  225316)
			

Comments:

Phosphorus is a spin 1/2 nucleus, splitting nearby resonances, when not decoupled. FindIt considers phosphorus-31 and fluorine-19 caused splittings of nearby carbon resonances. But such unknown splittings still compromise the FindIt rating and possibly the resulting structure ranking.


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