3-(2-Methoxyphenyl)propenal
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C10H10O2
Molecular Weight: 162.185
InChI= 1/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
IUPAC Name:  3-(2-Methoxyphenyl)propenal
PubChem: 15173
NMRShiftDB: 10024801
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #10


 

1D Proton Resonances From Web Site:


$> cat proton.ll
9.6703  1
7.8321  0.5
7.7920  0.5
7.5247  0.5
7.5084  0.25
7.5055  0.25
7.4112  0.125
7.4076  0.125
7.3895  0.5
7.3719  0.125
7.3683  0.125
6.9917  0.4
6.9729  0.4
6.9540  0.4
6.9344  0.4
6.9135  0.4
6.7933  0.25
6.7736  0.25
6.7531  0.25
6.7335  0.25
3.8827  3
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
194.452
158.166
148.135
132.603
128.900
128.740
122.796
120.736
111.175
55.4332
			
 

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: 0.993594 (   15173)    2: 0.990676 ( 6383906)    3: 0.989879 (  230995)
    4: 0.989426 ( 5373819)    5: 0.985590 (  643890)    6: 0.973067 (  291049)
    7: 0.969729 ( 5964532)    8: 0.965870 (    7644)    9: 0.965870 ( 6428458)
   10: 0.963950 ( 5385816)
			

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: 0.951066 (   15173)    2: 0.939887 ( 6211774)    3: 0.939332 ( 3348185)
    4: 0.930966 (  230995)    5: 0.928531 ( 5373819)    6: 0.923894 ( 7061901)
    7: 0.922968 ( 6380779)    8: 0.920408 ( 6813317)    9: 0.919237 (  472986)
   10: 0.918412 (  482734)
			

Comments:

The top FindIt structure is the correct one.


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