Dimedone
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C8H12O2
Molecular Weight: 140.180
InChI= 1/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3
IUPAC Name:  5,5-Dimethylcyclohexane-1,3-dione
CAS Number: 126-81-8
PubChem: 31358
NMRShiftDB: 10016775
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
3.34    2.92
2.53    6.03
1.04    8.99
			
 

1D Carbon Resonances From Book:


$> cat carbon.ll
203.68
57.24
54.09
30.89
28.20
			
 

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: 0.986507 (   31358)    2: 0.985643 (  528706)    3: 0.985257 (  220834)
    4: 0.984397 (  544708)    5: 0.983252 (  528698)    6: 0.981970 ( 9903087)
    7: 0.980064 (  544584)    8: 0.977193 (  136360)    9: 0.976218 (  299768)
   10: 0.974017 (  137957)
			

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: 0.959698 (   31358)    2: 0.894657 ( 5200368)    3: 0.886190 (  138244)
    4: 0.881233 (  241955)    5: 0.879788 (  708472)    6: 0.878767 (   28679)
    7: 0.877914 (  119804)    8: 0.877858 (  450044)    9: 0.877853 (   78730)
   10: 0.877757 ( 3076043)
			

Comments:

The correct structure is identified at FindIt place one.


© 1999-2015 ScienceSoft, LLC. All Rights Reserved. ScienceSoft Site Map