cis 2-Hexen-1-ol
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C6H12O
Molecular Weight: 100.159
InChI= 1/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4-
IUPAC Name:  cis 2-Hexen-1-ol
CAS Number: 928-94-9
PubChem: 5324489
NMRShiftDB: 10027346
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (2) Problem #1


 

1D Proton Resonances From Web Site:


$> cat proton.ll
5.6177  .1
5.6145  .1
5.6113  .1
5.6011  .1
5.5981  .1
5.5955  .1
5.5870  .1
5.5844  .1
5.5736  .1
5.5707  .1
5.5547  .1
5.5410  .1
5.5247  .1
5.5228  .1
5.5130  .1
5.5070  .1
5.5045  .1
5.5012  .1
5.4954  .1
5.4771  .1

4.1738  1
4.1577  1

2.0585  .4
2.0570  .4
2.0404  .4
2.0217  .4
2.0041  .4

1.7714  1

1.4160  .29
1.4102  .29
1.3976  .29
1.3793  .29
1.3610  .29
1.3425  .29
1.3242  .29

0.9012  .75
0.8828  1.5
0.8644  .75
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
132.7439
128.5249
58.4436
29.354
22.6524
13.5999
			
 

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: 0.995719 ( 5324489)    2: 0.995281 (   13577)    3: 0.982492 (   20928)
    4: 0.981102 (   10993)    5: 0.981102 ( 5281167)    6: 0.980505 (  136489)
    7: 0.979817 (   41170)    8: 0.977554 (  123525)    9: 0.972719 (   61370)
   10: 0.972719 ( 5365589)
			

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: 0.947420 ( 5324489)    2: 0.947004 (   13577)    3: 0.940503 (   10993)
    4: 0.940503 ( 5281167)    5: 0.908204 ( 5364958)    6: 0.907876 (   36504)
    7: 0.903484 (   61370)    8: 0.903484 ( 5365589)    9: 0.898661 (  546849)
   10: 0.891761 (  545837)
			

Comments:

The first two structures only differ by the cis/trans orientation of its single double bond. FindIt gives the cis form the better rating and the WebSpectra molecule is specified as cis.


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