Cyclohexanone
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C6H10O
Molecular Weight: 98.143
InChI= 1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
IUPAC Name:  Cyclohexanone
CAS Number: 108-94-1
PubChem: 7967
NMRShiftDB: 10005716
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (1) Problem #16


 

1D Proton Resonances From Web Site:


$> cat proton.ll
2.2935  1.2
2.2770  1.6
2.2597  1.2

1.8515  .57
1.8377  .57
1.8357  .57
1.8303  .57
1.8222  .57
1.8052  .57
1.7905  .57

1.7563  .18
1.7305  .18
1.7606  .18
1.7159  .18
1.7134  .18
1.7032  .18
1.6954  .18
1.6900  .18
1.6863  .18
1.6761  .18
1.6729  .18
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
209.51
40.7191
25.9901
23.9122
			
 

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: 0.995977 (    7967)    2: 0.986465 (  637939)    3: 0.975626 (  637991)
    4: 0.969869 (  276343)    5: 0.965762 (    9246)    6: 0.963475 (   70234)
    7: 0.948683 (   76398)    8: 0.946771 (  317541)    9: 0.944327 (   14265)
   10: 0.942651 (    9234)
			

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: 0.985825 (    7967)    2: 0.960031 (  139109)    3: 0.941110 ( 3041845)
    4: 0.912917 (   76365)    5: 0.904862 ( 3033026)    6: 0.901409 (   74196)
    7: 0.900235 (   22326)    8: 0.898890 (  548936)    9: 0.897325 (  100532)
   10: 0.887910 (  521684)
			

Comments:

The top FindIt structure is the correct one.


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