4-Thutylcyclohexanone
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C10H18O
Molecular Weight: 154.249
InChI= 1/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3
IUPAC Name:  4-tert-Butylcyclohexan-1-one
CAS Number: 98-53-3
PubChem: 7392
NMRShiftDB: 10008728
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (1) Problem #8


 

1D Proton Resonances From Web Site:


$> cat proton.ll
2.3907  .31
2.3627  .31
2.3793  .31
2.3578  .31
2.3527  .31
2.3461  .31
2.3203  .31
2.3057  .31
2.2875  .31
2.2772  .31
2.2734  .31
2.2525  .31
2.2396  .31

2.0823  .13
2.0747  .13
2.0652  .13
2.0605  .13
2.0576  .13
2.0501  .13
2.0412  .13
2.0351  .13

1.5019  .27
1.4950  .27
1.4727  .27
1.4685  .27
1.4605  .27
1.4499  .27
1.4451  .27
1.4303  .27
1.4212  .27
1.4087  .27
1.3997  .27
1.3905  .27
1.3879  .27
1.3715  .27
1.3597  .27

1.0426  .01
0.9579  .01
0.9391  .01
0.9353  .01
0.9185  .01
0.8891  9
0.8672  .01
0.8605  .01
0.8415  .01
0.8357  .01
0.8310  .01
0.8240  .01
0.8149  .01
0.7314  .01
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
212.5398
46.6239
41.2324
32.3869
27.5292
			
 

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 9.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.994223 (11768792)    2: 0.991811 (  543407)    3: 0.990163 (10725575)
    4: 0.989892 (  228307)    5: 0.989850 (10975711)    6: 0.989496 (10558836)
    7: 0.989019 (  228306)    8: 0.988968 (  102681)    9: 0.988927 (    7392)
   10: 0.988776 (  136750)
			

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

The correct structure is at position 3.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.937978 (  286610)    2: 0.931318 (11345773)    3: 0.930217 (    7392)
    4: 0.917784 (   76877)    5: 0.915907 (  137544)    6: 0.910920 (    8403)
    7: 0.910631 (11140115)    8: 0.907689 ( 3030784)    9: 0.906301 (  138166)
   10: 0.903163 (  351231)
			

Comments:

The correct structure is within the top ten positions.


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