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

$> 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
			

$> cat carbon.ll
52.3596
46.8894
36.3434
0.21127
			

Automated VerifyIt Proton Assignments:

Automated VerifyIt 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.)

 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.

 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.