Vanillic Acid
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C8H8O4
Molecular Weight: 168.147
InChI= 1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
IUPAC Name:  4-Hydroxy-3-methoxy-benzoic acid
CAS Number: 121-34-6
PubChem: 8468
NMRShiftDB: 20039583
Spectrometer: Bruker ARX 400 MHz
Solvent: DMSO
Provided by:  WebSpectra: Intermediate (1) Problem #11


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.5711  .67
7.5662  .67
7.5482  .67

6.9661  .25
6.9633  .25
6.9477  .25
6.9448  .25

3.9184  3

2.6187  .01
2.6144  .01
2.6100  .01
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
167.255
151.118
147.243
123.512
121.637
115.052
112.724
55.5478
			
 

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 3.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.988156 (   75484)    2: 0.987387 (   70140)    3: 0.986711 (    8468)
    4: 0.985961 (  287064)    5: 0.984533 (   12575)    6: 0.981757 (  591524)
    7: 0.981613 (   75076)    8: 0.980039 (   75077)    9: 0.979854 ( 7472024)
   10: 0.978075 (   75787)
			

Top 10 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.967725 (   12575)    2: 0.958451 (    8468)    3: 0.953094 ( 2733401)
    4: 0.952491 (  287064)    5: 0.947558 (   75484)    6: 0.943036 (   70140)
    7: 0.938518 (   44337)    8: 0.938155 (   75077)    9: 0.936725 (   44216)
   10: 0.932449 (   44215)
			

Comments:

The correct structure is within the top three FindIt places.


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