Cyclopentanone
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C5H8O
Molecular Weight: 84.116
InChI= 1/C5H8O/c6-5-3-1-2-4-5/h1-4H2
IUPAC Name:  Cyclopentanone
CAS Number: 120-92-3
PubChem: 8452
NMRShiftDB: 10005715
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (1) Problem #15


 

1D Proton Resonances From Web Site:


$> cat proton.ll
2.0827  .5
2.0808  .5
2.0600  .5
2.0696  .5
2.0631  .5
2.0519  .5
2.0451  .5
2.0373  .5

1.9352  .4
1.9297  .4
1.9206  .4
1.9099  .4
1.9084  .4
1.9059  .4
1.9007  .4
1.8935  .4
1.8896  .4
1.8812  .4
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
219.105
37.5253
22.5834
			
 

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: 0.995716 (    8452)    2: 0.989354 (   18569)    3: 0.987960 (  529197)
    4: 0.958776 (   79346)    5: 0.949029 (    9244)    6: 0.945718 (   92915)
    7: 0.934077 (   92981)    8: 0.928612 (   66295)    9: 0.927986 (  543996)
   10: 0.926157 (   13004)
			

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: 0.952179 (    8452)    2: 0.916131 (  139109)    3: 0.911631 (  281640)
    4: 0.902989 (  642769)    5: 0.895659 (  266998)    6: 0.894406 (  145128)
    7: 0.881103 ( 5247355)    8: 0.871756 (  103526)    9: 0.855859 (  142368)
   10: 0.855276 (  637911)
			

Comments:

The top FindIt structure is the correct one.


© 1999-2014 ScienceSoft, LLC. All Rights Reserved. ScienceSoft Site Map