1,2-Epoxy-4-iodobutane
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C4H7IO
Molecular Weight: 198.002
InChI= 1/C4H7IO/c5-2-1-4-3-6-4/h4H,1-3H2
IUPAC Name:  1,2-Epoxy-4-iodobutane
PubChem: 5324487
NMRShiftDB: 10027308
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Advanced Problem #1


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.2595  0.01
3.2848  0.13
3.2692  0.13
3.2664  0.13
3.2600  0.13
3.2548  0.13
3.2448  0.13
3.2415  0.13
3.2382  0.13
3.2350  0.13
3.2305  0.13
3.2264  0.13
3.2182  0.13
3.2139  0.13
3.2105  0.13
3.1936  0.13
3.0100  0.11
3.0213  0.11
3.0173  0.11
3.0113  0.11
3.0060  0.11
3.0007  0.11
2.9946  0.11
2.9908  0.11
2.9840  0.11
2.8144  0.25
2.8025  0.5
2.7922  0.25
2.5681  0.25
2.5615  0.25
2.5558  0.25
2.5492  0.25
2.1861  0.11
2.1747  0.11
2.1666  0.11
2.1559  0.11
2.1492  0.11
2.1373  0.11
2.1299  0.11
2.1184  0.11
2.1108  0.11
2.0884  0.11
2.0670  0.11
2.0510  0.11
2.0350  0.11
2.0306  0.11
2.0190  0.11
2.0142  0.11
1.9962  0.11
1.9022  0.11
1.6717  0.01
1.2325  0.01
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
52.3596
46.8894
36.3434
0.21127
			
 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 6 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1. (Only 6 structures are consistent with the molecular formula.)

FindIt Structures

 Best 6 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.975528 ( 5324487)    2: 0.908090 ( 5314388)    3: 0.908090 ( 5314691)
    4: 0.886978 (  173588)    5: 0.881811 (  141585)    6: 0.842187 ( 6398749)
			

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: 0.945250 ( 5324487)    2: 0.901018 (  565555)    3: 0.897994 ( 7175771)
    4: 0.870536 ( 4742004)    5: 0.866197 (   51262)    6: 0.859649 (  338722)
    7: 0.859172 ( 5177995)    8: 0.857025 (   50335)    9: 0.855330 (  318475)
   10: 0.851340 ( 6931763)
			

Comments:

The top structure is the correct one.


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