Isovanillin
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C8H8O3
Molecular Weight: 152.147
InChI= 1/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
IUPAC Name:  3-Hydroxy-4-methoxybenzaldehyde
CAS Number: 621-59-0
PubChem: 12127
NMRShiftDB: 10022057
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
9.83    1.00
7.44    2.02
6.97    1.05
6.01    0.96
3.98    3.41
			
 

1D Carbon Resonances From Book:


$> cat carbon.ll
191.16
151.97
146.22
130.64
124.68
114.10
110.28
56.21
			
 

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: 0.974567 (   12127)    2: 0.973997 (    1183)    3: 0.970012 (  439776)
    4: 0.969427 (   69692)    5: 0.968296 ( 2755139)    6: 0.967673 (  519541)
    7: 0.967500 (    4133)    8: 0.967028 (  358341)    9: 0.966525 (    8991)
   10: 0.966335 ( 5314561)
			

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: 0.971606 (   12127)    2: 0.936455 ( 3866840)    3: 0.936431 (    1183)
    4: 0.928159 ( 2378268)    5: 0.927949 (  192162)    6: 0.916516 ( 3161249)
    7: 0.910431 (   90429)    8: 0.910050 (  358341)    9: 0.908618 ( 5287488)
   10: 0.906578 (  447517)
			

Comments:

Isovanillin inhibits the aldehyde oxidase. The correct structure is identified at FindIt place one in both cases.


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