Pulegone
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C10H16O
Molecular Weight: 152.233
InChI= 1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m0/s1
IUPAC Name:  5-Methyl-2-propan-2-ylidene-cyclohexan-1-one
CAS Number: 89-82-7
PubChem: 6988
NMRShiftDB: 10016295
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Advanced Problem #13


 

1D Proton Resonances From Web Site:


$> cat proton.ll
2.6387  .33
2.6293  .33
2.6193  .33
2.6007  .33
2.5809  .33
2.5813  .33

2.4004  .5
2.3679  .5

2.1910  .25
2.1835  .25
2.1540  .25
2.1196  .25

1.9880  .01
1.9439  .01
1.9161  .01
1.8732  3
1.8305  .01
1.7866  .01
1.7632  .01
1.7548  .01
1.6760  6
1.6444  .01

1.2776  .13
1.2660  .13
1.2476  .13
1.2385  .13
1.2363  .13
1.2204  .13
1.2097  .13
1.1903  .13

0.9568  .01
0.9441  .01
0.9081  0.5
0.8933  0.5
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
203.903
141.595
131.608
50.6268
32.5847
31.3762
28.4067
22.7778
21.8885
21.5580
			
 

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: 0.967880 (    6988)    2: 0.963365 (  222995)    3: 0.962878 (   62842)
    4: 0.958853 (   11038)    5: 0.958523 (  349297)    6: 0.956757 (   14525)
    7: 0.956640 (   85945)    8: 0.955644 (  641920)    9: 0.955293 (   91159)
   10: 0.955039 (  114570)
			

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: 0.950358 (    6988)    2: 0.895729 (   79023)    3: 0.891725 ( 6326863)
    4: 0.889173 (  108261)    5: 0.887174 ( 2838938)    6: 0.886337 (  820714)
    7: 0.881675 ( 7047135)    8: 0.875447 ( 5362799)    9: 0.873715 (  222995)
   10: 0.865919 (  107372)
			

Comments:

The top FindIt structure is the correct one.


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