Phenylglycidyl Ether
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C9H10O2
Molecular Weight: 150.174
InChI= 1/C9H10O2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-5,9H,6-7H2
IUPAC Name:  2-(Phenoxymethyl)oxirane
CAS Number: 122-60-1
PubChem: 31217
NMRShiftDB: 10027326
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Advanced Problem #3


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.3252  0.17
7.3195  0.17
7.3142  0.17
7.3065  0.17
7.3010  0.17
7.2977  0.17
7.2919  0.17
7.2843  0.17
7.2793  0.17
7.2732  0.17
7.2675  0.17
7.2621  0.17
7.0008  0.21
6.9984  0.21
6.9960  0.21
6.9800  0.21
6.9640  0.21
6.9616  0.21
6.9591  0.21
6.9472  0.21
6.9446  0.21
6.9394  0.21
6.9278  0.21
6.9252  0.21
6.9230  0.21
6.9165  0.21
4.2394  0.25
4.2313  0.25
4.2118  0.25
4.2038  0.25
3.9930  0.25
3.9789  0.25
3.9654  0.25
3.9514  0.25
3.3831  0.1
3.3755  0.1
3.3729  0.1
3.3687  0.1
3.3654  0.1
3.3620  0.1
3.3585  0.1
3.3543  0.1
3.3518  0.1
3.3442  0.1
2.9217  0.25
2.9112  0.25
2.9096  0.25
2.8991  0.25
2.7736  0.25
2.7672  0.25
2.7615  0.25
2.7549  0.25
1.6240  0.01
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
158.419
129.463
121.173
114.569
68.6091
50.1033
44.6842
			
 

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 4.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.989949 (  591520)    2: 0.989262 ( 2795428)    3: 0.989105 (   20758)
    4: 0.985269 (   31217)    5: 0.981729 (   92890)    6: 0.981242 (   89553)
    7: 0.978258 (  292101)    8: 0.977124 ( 2795020)    9: 0.974780 (     107)
   10: 0.973826 ( 3015955)
			

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: 0.979591 (   31217)    2: 0.967450 ( 1549636)    3: 0.957911 ( 3643800)
    4: 0.953163 ( 4782603)    5: 0.950912 (  132892)    6: 0.940265 (  411044)
    7: 0.937759 (  340018)    8: 0.935401 ( 3094968)    9: 0.931599 ( 6922260)
   10: 0.926696 (   91515)
			

Comments:

When using carbon information, the top FindIt structure is the correct one.


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