Methyl Anisate
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C9H10O3
Molecular Weight: 166.174
InChI= 1/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3
IUPAC Name:  Methyl 4-methoxybenzoate
CAS Number: 121-98-2
PubChem: 8499
NMRShiftDB: 10024790
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #9


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.9810  0.5
7.9637  0.5
7.9587  0.5
7.9522  0.5
6.8999  1
6.8776  1
3.8586  3
3.8224  3
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
166.828
163.320
131.564
122.581
113.581
55.3704
51.8134
			
 

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: 0.994591 (    8499)    2: 0.989189 (   61151)    3: 0.987815 (   79332)
    4: 0.979863 (    2214)    5: 0.979464 (   95693)    6: 0.971198 (    8419)
    7: 0.969186 (   81747)    8: 0.967663 (   66581)    9: 0.965722 (   96404)
   10: 0.964747 (   69175)
			

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: 0.972361 (    8499)    2: 0.928838 ( 8501002)    3: 0.926149 (   83065)
    4: 0.922855 (   85613)    5: 0.922151 (  638613)    6: 0.920979 (  300211)
    7: 0.918149 (  620680)    8: 0.915129 ( 2734343)    9: 0.914869 (  494211)
   10: 0.913092 (  344285)
			

Comments:

The top FindIt structure is the correct one.


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