1-Hexyne
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C6H10
Molecular Weight: 82.144
InChI= 1/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3
IUPAC Name:  Hex-1-yne
CAS Number: 693-02-7
PubChem: 12732
NMRShiftDB: 10005631
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (1) Problem #4


 

1D Proton Resonances From Web Site:


$> cat proton.ll
2.1958  .33
2.1893  .33
2.1785  .33
2.1719  .33
2.1608  .33
2.1542  .33

1.9225  .33
1.9158  .33
1.9092  .33

1.5389  .24
1.5360  .24
1.5216  .24
1.5133  .24
1.5016  .24
1.4955  .24
1.4838  .24
1.4667  .24
1.4564  .24
1.4386  .24
1.4273  .24
1.4209  .24
1.490   .24
1.4011  .24
1.3907  .24
1.3831  .24
1.3663  .24

0.9222  .75
0.9041  1.5
0.8860  .75
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
84.5105
67.8344
30.3884
21.6579
17.903
13.3564
			
 

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: 0.989768 (   12732)    2: 0.976003 ( 4866625)    3: 0.956832 (   33629)
    4: 0.950985 (  136704)    5: 0.949726 ( 5248043)    6: 0.948841 (  138948)
    7: 0.947108 (  136722)    8: 0.943583 (   13568)    9: 0.938453 (  138338)
   10: 0.933317 (  137060)
			

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: 0.984791 (   12732)    2: 0.928549 (  136878)    3: 0.927064 (  137891)
    4: 0.913259 (   77764)    5: 0.913087 (   12350)    6: 0.907809 (   74400)
    7: 0.906013 (  229035)    8: 0.900779 (  138890)    9: 0.899682 ( 2785266)
   10: 0.899117 (  299030)
			

Comments:

The top structure is the correct one.


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