Ethylbenzene
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C8H10
Molecular Weight: 106.165
InChI= 1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
IUPAC Name:  Ethylbenzene
CAS Number: 100-41-4
PubChem: 7500
NMRShiftDB: 10007824
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #21


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.4041  .29
7.4022  .29
7.3981  .29
7.3835  .29
7.3700  .29
7.3654  .29
7.3609  .29

7.3131  .18
7.3100  .18
7.3088  .18
7.3038  .18
7.3024  .18
7.2922  .18
7.2905  .18
7.2888  .18
7.2839  .18
7.2796  .18
7.2747  .18
7.2703  .18
7.2695  .18
7.2603  .18
7.2567  .18
7.2542  .18
7.2532  .18

2.7819  .5
2.7629  .5
2.7439  .5
2.7248  .5

1.3658  .01
1.3599  .75
1.3468  .01
1.3408  1.5
1.3278  .01
1.3218  .75
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
144.2178
128.2918
127.8378
125.5718
28.8779
15.6064
			
 

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: 0.989019 (    7500)    2: 0.923061 (  524210)    3: 0.922134 (  138174)
    4: 0.906118 (  560894)    5: 0.891588 (  429456)    6: 0.889312 (  524211)
    7: 0.884836 (    7237)    8: 0.884302 (    7809)    9: 0.883241 (    7929)
   10: 0.872991 (  524213)
			

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: 0.985436 (    7500)    2: 0.947947 ( 2734352)    3: 0.942413 ( 3696415)
    4: 0.938732 (   12144)    5: 0.937990 ( 2758914)    6: 0.935799 (    7402)
    7: 0.935328 (  279158)    8: 0.932706 (  257711)    9: 0.931290 (  222870)
   10: 0.928925 ( 7010405)
			

Comments:

The top FindIt structure is the correct one.


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