o-Xylene
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C8H10
Molecular Weight: 106.165
InChI= 1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
IUPAC Name:  1,2-Dimethylbenzene
CAS Number: 95-47-6
PubChem: 7237
NMRShiftDB: 10008608
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #23


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.2806  .36
7.2698  .36
7.2638  .36
7.2630  .36
7.2570  .36
7.2530  .36
7.2498  .36
7.2439  .36
7.2381  .36
7.2310  .36
7.2217  .36

2.4009  6
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
136.4387
129.5557
125.7687
19.6822
			
 

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 3.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.993724 (    7809)    2: 0.985413 (    7929)    3: 0.985313 (    7237)
    4: 0.944315 (  137467)    5: 0.908031 (  138022)    6: 0.890499 (  144777)
    7: 0.875211 (  524210)    8: 0.871271 (    7500)    9: 0.867236 (  524211)
   10: 0.865178 (  429456)
			

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: 0.984034 (    7237)    2: 0.963375 (  137575)    3: 0.963206 (    7809)
    4: 0.943206 ( 3776987)    5: 0.937846 (  136532)    6: 0.922033 (  638588)
    7: 0.921526 (  284486)    8: 0.919172 (   33914)    9: 0.917341 (    7929)
   10: 0.916948 (  591632)
			

Comments:

The top structure using carbon information is the correct one.


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