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

$> 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
			

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

Automated VerifyIt Proton Assignments:

Automated VerifyIt Carbon Assignments:

Top 10 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1.

 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.

 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.