Methacrylic Acid Cyclohexyl Ester
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C10H16O2
Molecular Weight: 168.233
InChI= 1/C10H16O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h9H,1,3-7H2,2H3
IUPAC Name:  Methacrylic acid cyclohexyl ester
PubChem: 7561
NMRShiftDB: 75416
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
6.09    1
5.53    1.01
4.84    0.95
1.94    3
1.85    2.04
1.73    2.05
1.50    2
1.40    2
1.44    2
			
 

1D Carbon Resonances From Book:


$> cat carbon.ll
166.85
137.02
124.76
72.58
31.50
25.45
23.57
18.29
			
 

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 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.986279 (   71704)    2: 0.986247 (    7561)    3: 0.986229 ( 6436145)
    4: 0.985580 (  291577)    5: 0.984879 (  233266)    6: 0.983387 (  169301)
    7: 0.982447 ( 5314135)    8: 0.980983 (   90783)    9: 0.980965 (  381256)
   10: 0.978926 ( 5312365)
			

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: 0.969865 (    7561)    2: 0.923716 (  169301)    3: 0.918579 (   85618)
    4: 0.897885 ( 6365368)    5: 0.897885 ( 6432874)    6: 0.893253 (  233266)
    7: 0.886413 (  103698)    8: 0.880423 (  175191)    9: 0.880337 (  216426)
   10: 0.879321 ( 5354338)
			

Comments:

For using the carbon information, the top structure is the correct one.


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