Allyl 2,3-epoxypropyl ether
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C6H10O2
Molecular Weight: 114.142
InChI= 1/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2
IUPAC Name:  Allyl 2,3-epoxypropyl ether
CAS Number: 106-92-3
PubChem: 7838
NMRShiftDB: 75667
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
5.92    0.96
5.25    1.97
4.05    2.00
3.73    1.01
3.41    1.02
3.17    0.97
2.80    1.01
2.62    1.02
			
 

1D Carbon Resonances From Book:


$> cat carbon.ll
134.48
117.32
72.29
70.83
50.84
44.33
			
 

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: 0.985649 (    7838)    2: 0.974697 (   84640)    3: 0.971596 (  565903)
    4: 0.970534 (  536092)    5: 0.968223 (  542265)    6: 0.967418 (  349713)
    7: 0.966310 (  550825)    8: 0.964411 (  552071)    9: 0.960027 (  548837)
   10: 0.957749 (   80043)
			

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: 0.977178 (    7838)    2: 0.930946 (   96205)    3: 0.914484 (  241749)
    4: 0.909037 (  352454)    5: 0.892208 (  239643)    6: 0.881085 ( 2784294)
    7: 0.876370 (  137413)    8: 0.874231 ( 1541687)    9: 0.871581 (  243523)
   10: 0.869315 (    8296)
			

Comments:

The correct structure is identified at place one..


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