2-(2-Bromophenyl)oxazoline
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C9H8BrNO
Molecular Weight: 226.070
InChI= 1/C9H8BrNO/c10-8-4-2-1-3-7(8)9-11-5-6-12-9/h1-4H,5-6H2
IUPAC Name:  2-(2-Bromophenyl)oxazoline
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (2) Problem #4


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.6927  .25
7.6881  .25
7.6736  .25
7.6689  .25
7.6240  .25
7.6207  .25
7.6043  .25
7.6010  .25

7.3288  .17
7.3256  .17
7.3101  .17
7.3068  .17
7.2912  .17
7.2879  .17
7.2650  .17
7.2604  .17
7.2454  .17
7.2408  .17
7.2265  .17
7.2220  .17

4.4309  .5
4.4071  1
4.3833  .5

4.0951  .5
4.0713  1
4.0468  .5
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
163.6672
133.7702
131.4942
131.2072
129.4842
126.9582
121.6652
67.5166
55.2156
			
 

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 7.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.989590 (  793775)    2: 0.984418 (  614534)    3: 0.983403 ( 5043239)
    4: 0.983283 ( 4272891)    5: 0.983230 ( 4041705)    6: 0.981729 ( 3539681)
    7: 0.981638 (     U12)    8: 0.976914 (  416000)    9: 0.976707 ( 2452212)
   10: 0.975880 ( 2795538)
			

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: 0.979794 (     U12)    2: 0.963227 ( 2725909)    3: 0.958759 (  793775)
    4: 0.942298 (  244027)    5: 0.938759 (  562139)    6: 0.932911 ( 6418677)
    7: 0.932295 ( 3539681)    8: 0.928889 ( 8036986)    9: 0.927793 ( 6403278)
   10: 0.926315 ( 6426649)
			

Comments:

Neither PubChem nor NMRShiftDB contain this structure. So it was entered with NMRgraph and added to the FindIt database through the "FindIt Database Manager".


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