3,4-(Methylenedioxy)-phenylmethanol
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C8H8O3
Molecular Weight: 152.147
InChI= 1/C8H8O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,9H,4-5H2
IUPAC Name:  3,4-(Methylenedioxy)-phenylmethanol
PubChem: 10322
NMRShiftDB: 75414
Spectrometer: 500 MHz
Solvent: CDCl3
Provided by:  E. Pretsch et al., Computer-Aided Structure Elucidation, WILEY-VCH 2002.


 

1D Proton Resonances From Book:


$> cat proton.ll
6.86    0.95
6.79    1.94
5.94    2.00
4.57    2.00
1.77    0.98
			
 

1D Carbon Resonances From Book:


$> cat carbon.ll
147.81
147.09
134.87
120.48
108.19
107.86
100.98
65.24
			
 

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: 0.988815 (   10322)    2: 0.981965 (  110711)    3: 0.980284 ( 2776187)
    4: 0.967458 (   53142)    5: 0.965997 (  155054)    6: 0.964051 (  440082)
    7: 0.963648 (   19188)    8: 0.962017 (   40975)    9: 0.961180 (  119219)
   10: 0.960154 (  656882)
			

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: 0.964859 (   10322)    2: 0.919153 ( 6498855)    3: 0.913768 (  422279)
    4: 0.910667 (  416803)    5: 0.910001 (  416787)    6: 0.904303 ( 6970996)
    7: 0.904303 ( 6970997)    8: 0.893023 (  125091)    9: 0.888744 (  225817)
   10: 0.887864 ( 4742925)
			

Comments:

The correct structure obtains FindIt place one.


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