p-Xylene
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C8H10
Molecular Weight: 106.165
InChI= 1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
IUPAC Name:  1,4-Dimethylbenzene
CAS Number: 106-42-3
PubChem: 7809
NMRShiftDB: 10008610
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #24


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.2369  4
2.4877  3
2.4849  3
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
134.6156
128.8836
20.8883
			
 

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: 0.992004 (    7809)    2: 0.983316 (    7929)    3: 0.982907 (    7237)
    4: 0.942540 (  137467)    5: 0.906406 (  138022)    6: 0.888902 (  144777)
    7: 0.875078 (  524210)    8: 0.872943 (    7500)    9: 0.866766 (  524211)
   10: 0.865778 (  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: 0.990455 (    7809)    2: 0.929610 (  136532)    3: 0.918150 ( 6313903)
    4: 0.894149 (  137575)    5: 0.890227 (    7237)    6: 0.884441 ( 5366351)
    7: 0.879643 (  142449)    8: 0.867399 (  638588)    9: 0.867248 (   75306)
   10: 0.864150 (   11600)
			

Comments:

FindIt identifies the correct structure at the top position.


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