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

$> 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
			

$> 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:

Automated VerifyIt Carbon Assignments:

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

The correct structure is at position 7.

 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.

 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".