3-Buten-1-ol
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C4H8O
Molecular Weight: 72.106
InChI= 1/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2
IUPAC Name:  3-Buten-1-ol
CAS Number: 927-74-2
PubChem: 69389
NMRShiftDB: 10016656
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (1) Problem #6


 

1D Proton Resonances From Web Site:


$> cat proton.ll
5.8073  .1
5.7906  .1
5.7811  .1
5.7729  .1
5.7664  .1
5.7553  .1
5.7480  .1
5.7387  .1
5.7302  .1
5.7242  .1

5.1064  .4
5.1054  .4
5.1033  .4
5.0638  .4
5.0401  .4

3.6317  .33
3.6238  .33
3.6158  .33
3.6096  .33
3.5999  .33
3.5937  .33

2.3517  .75
2.2789  .75
2.2650  .75
2.2492  .75
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
134.8011
117.2411
61.4472
36.9634
			
 

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: 0.974922 (   69389)    2: 0.925854 (   10557)    3: 0.917867 (   11716)
    4: 0.915932 (  643789)    5: 0.915063 (   20024)    6: 0.911076 (   76218)
    7: 0.907753 (   69392)    8: 0.904557 (    8028)    9: 0.898229 (    8023)
   10: 0.892897 (   16565)
			

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: 0.960100 (   69389)    2: 0.907703 (  541728)    3: 0.902988 (   75501)
    4: 0.897974 ( 4293604)    5: 0.891101 (  246340)    6: 0.888699 (  520498)
    7: 0.885869 (   81214)    8: 0.885709 (   20679)    9: 0.878124 (   69391)
   10: 0.877559 ( 3083655)
			

Comments:

The top structure is the correct one.


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