m-Xylene
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C8H10
Molecular Weight: 106.165
InChI= 1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
IUPAC Name:  1,3-Dimethylbenzene
CAS Number: 100-41-4
PubChem: 7929
NMRShiftDB: 10008609
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #22


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.3129  .25
7.3092  .25
7.2936  .25
7.2756  .25

7.1427  .6
7.1417  .6
7.1318  .6
7.1305  .6
7.1111  .6

2.4655  6
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
137.7172
129.8752
128.1242
126.0142
21.2846
			
 

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 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.993639 (    7809)    2: 0.984338 (    7929)    3: 0.984073 (    7237)
    4: 0.945277 (  137467)    5: 0.909534 (  138022)    6: 0.891982 (  144777)
    7: 0.877210 (  524210)    8: 0.871406 (    7500)    9: 0.868750 (  524211)
   10: 0.867501 (  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: 0.983129 (    7929)    2: 0.976070 ( 4201095)    3: 0.965151 (    7237)
    4: 0.962329 (  583322)    5: 0.961739 (  314046)    6: 0.961334 (    7809)
    7: 0.959538 (  117548)    8: 0.956718 ( 4379939)    9: 0.954840 (  638588)
   10: 0.954434 ( 2734349)
			

Comments:

The top FindIt structure using carbon resonances is the correct one.


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