Allyl Alcohol
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C3H6O
Molecular Weight: 58.079
InChI= 1/C3H6O/c1-2-3-4/h2,4H,1,3H2
IUPAC Name:  Prop-2-en-1-ol
CAS Number: 107-18-6
PubChem: 7858
NMRShiftDB: 10008640
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #17


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.2585  0.01
5.9865  0.11
5.9737  0.11
5.9607  0.11
5.9476  0.11
5.9436  0.11
5.9348  0.11
5.9307  0.11
5.9046  0.11
5.8918  0.11
5.8177  0.01
5.2507  0.125
5.2465  0.125
5.2422  0.125
5.2379  0.125
5.2077  0.125
5.2035  0.125
5.1992  0.125
5.1949  0.125
5.1070  0.125
5.1033  0.125
5.0995  0.125
5.0858  0.125
5.0810  0.125
5.0773  0.125
5.0736  0.125
5.0697  0.125
4.0899  0.33
4.0860  0.33
4.0820  0.33
4.0770  0.33
4.0731  0.33
4.0691  0.33
2.8599  1.0
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
137.306
115.046
63.5915
			
 

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: 0.990030 (    7858)    2: 0.942639 (   10423)    3: 0.907715 (    7861)
    4: 0.883629 (  141483)    5: 0.865861 (  143500)    6: 0.865861 ( 5463331)
    7: 0.826357 (  123361)    8: 0.810015 (    6378)    9: 0.774974 (     180)
   10: 0.771201 (     527)
			

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: 0.987804 (    7858)    2: 0.903807 (  151312)    3: 0.901893 ( 3015210)
    4: 0.899698 (  146471)    5: 0.893425 (   81921)    6: 0.893346 (   17238)
    7: 0.892322 (   21242)    8: 0.891997 (  555758)    9: 0.891387 (  124576)
   10: 0.887316 (  350557)
			

Comments:

The top FindIt structure is the correct one.


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