2-Bromoanisole
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C7H7BrO
Molecular Weight: 187.034
InChI= 1/C7H7BrO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
IUPAC Name:  2-Bromomethoxybenzene
CAS Number: 578-57-4
PubChem: 11358
NMRShiftDB: 10008804
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #26


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.5526  .25
7.5485  .25
7.5330  .25
7.5289  .25

7.2801  .13
7.2760  .13
7.2615  .13
7.2595  .13
7.2575  .13
7.2554  .13
7.2409  .13
7.2369  .13

6.8863  .18
6.8829  .18
6.8657  .18
6.8623  .18
6.8504  .18
6.8469  .18
6.8317  .18
6.8310  .18
6.8281  .18
6.8122  .18
6.8087  .18

3.8519  3				
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
155.5455
133.0105
128.3055
121.5135
111.7245
111.3325
55.7947			
			
 

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 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.994367 (   11358)    2: 0.991199 (    7730)    3: 0.985395 (   16971)
    4: 0.942714 (11171430)    5: 0.938566 (   16896)    6: 0.937678 (  265090)
    7: 0.936843 (11095329)    8: 0.935916 (  228638)    9: 0.934804 (   72857)
   10: 0.933890 (10307913)
			

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

The correct structure is at position 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.973185 (  611816)    2: 0.964640 (   11358)    3: 0.952312 (  250997)
    4: 0.948967 (  517936)    5: 0.947915 (  414718)    6: 0.947553 (   30113)
    7: 0.946997 ( 8501044)    8: 0.946035 (  618860)    9: 0.945685 (   79443)
   10: 0.945488 ( 3582187)
			

Comments:

The top structure for molecular formula and proton results is the correct one.


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