4,4,4-Trifluoro-1(2-thienyl)-1,3-butanedione
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C8H5F3O2S
Molecular Weight: 222.184
InChI= 1/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-4,13H/b7-4-
IUPAC Name:  4,4,4-Trifluoro-1(2-thienyl)-1,3-butanedione
NMRShiftDB: 75413
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
7.84    1.01
7.21    1.01
7.76    1.00
6.45    1.00
14.70   0.83
			
 

1D Carbon Resonances From Book:


$> cat carbon.ll
182.74
171.64
171.34
171.05
170.76
139.43
135.25
132.71
128.86
120.95
118.72
116.49
114.26
93.54
93.52
93.50
93.48
			

Top 8 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1. (Only 8 structures are consistent with the molecular formula.)

FindIt Structures

 Best 8 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.977276 (     U12)    2: 0.967195 (  688330)    3: 0.964313 ( 2777853)
    4: 0.962863 ( 2777858)    5: 0.962199 (  161022)    6: 0.779406 (    5601)
    7: 0.772878 (  351828)    8: 0.752532 (10632791)
			

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

The correct structure is at position 5.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.897401 (11608868)    2: 0.896921 (15974518)    3: 0.894922 (  601605)
    4: 0.893570 (10559861)    5: 0.891071 (     U12)    6: 0.890641 ( 6820917)
    7: 0.890473 ( 7147483)    8: 0.890057 ( 1934260)    9: 0.889284 ( 1011102)
   10: 0.887530 (  319293)
			

Comments:

FindIt identifies the correct structure using the molecular formula and proton results at place one.


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