1,2-Diphenylethane
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C14H14
Molecular Weight: 182.261
InChI= 1/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2
IUPAC Name:  1,2-Diphenylethane
CAS Number: 103-29-7
PubChem: 7647
NMRShiftDB: 10023938
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #7


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.4384  0.5
7.4345  0.5
7.4228  1
7.4191  1
7.4066  1
7.4017  1
7.3504  0.5
7.3476  0.5
7.3333  1
7.3293  1
7.3171  1
7.3132  1
3.0654  4
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
141.924
128.613
128.495
126.079
38.1042
			
 

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: 0.985570 (    7647)    2: 0.926508 (  588113)    3: 0.921169 (   11918)
    4: 0.901648 (  563003)    5: 0.894093 ( 6398420)    6: 0.892940 (   69290)
    7: 0.891245 (  136427)    8: 0.891112 (   69738)    9: 0.885580 ( 2755598)
   10: 0.878067 (  136657)
			

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: 0.975421 (    7647)    2: 0.961919 ( 6365332)    3: 0.958321 (  241158)
    4: 0.954568 (  749795)    5: 0.952455 (  447537)    6: 0.948189 (   10867)
    7: 0.946534 (   67618)    8: 0.945294 (   95955)    9: 0.944526 (  437145)
   10: 0.944131 (  635182)
			

Comments:

The top FindIt structure is the correct one.


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