3-Methoxyphenol
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C7H8O2
Molecular Weight: 124.137
InChI= 1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3
IUPAC Name:  3-Methoxyphenol
CAS Number: 150-19-6
PubChem: 9007
NMRShiftDB: 10008661
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #5


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.2585  0.01
7.1594  0.25
7.1388  0.5
7.1192  0.25
6.5263  0.25
6.5206  0.25
6.5070  0.25
6.5043  0.25
6.5019  0.25
6.4994  0.25
6.4627  0.25
6.4617  0.25
6.4569  0.25
6.4380  0.25
6.4327  0.25
6.4271  0.25
5.5733  1.0
3.7783  3.0
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
160.851
156.715
130.252
107.975
106.517
101.627
55.3493
			
 

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: 0.994164 (    9007)    2: 0.988893 (     460)    3: 0.986687 (    9015)
    4: 0.940039 (   11843)    5: 0.939679 (   10333)    6: 0.937303 (    9958)
    7: 0.937106 ( 3621402)    8: 0.936311 (    7253)    9: 0.930372 (  244179)
   10: 0.929060 (     340)
			

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: 0.943191 (    9007)    2: 0.932994 (   10824)    3: 0.930615 ( 6338915)
    4: 0.924390 (  261016)    5: 0.915438 (  103339)    6: 0.914808 (  285064)
    7: 0.913681 (  618483)    8: 0.910709 (   82508)    9: 0.910498 (  108589)
   10: 0.910384 (  402151)
			

Comments:

The best FindIt structure is the correct one.


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