3-Bromoanisole
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C7H7BrO
Molecular Weight: 187.034
InChI= 1/C7H7BrO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
IUPAC Name:  1-Bromo-3-methoxy-benzene
CAS Number: 2398-37-0
PubChem: 16971
NMRShiftDB: 76789
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #28


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.1836  .27
7.1664  .27
7.1624  .27
7.1454  .27
7.1428  .27
7.1379  .27
7.1340  .27
7.1300  .27
7.1207  .27
7.1167  .27
7.1117  .27

6.8778  .14
6.8739  .14
6.8717  .14
6.8681  .14
6.8584  .14
6.8533  .14
6.8485  .14

3.7811  3		
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
160.1762
130.3352
123.5042
122.6262
116.9882
112.7662
55.0877	
			
 

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: 0.994950 (   16971)    2: 0.988617 (    7730)    3: 0.986836 (   11358)
    4: 0.944593 (11171430)    5: 0.943353 (  265090)    6: 0.942829 (   23109)
    7: 0.942075 (  228638)    8: 0.940532 (   16896)    9: 0.939245 (10307913)
   10: 0.938978 (11095329)
			

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

The correct structure is at position 3.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.959680 ( 6221719)    2: 0.955237 ( 2844293)    3: 0.955082 (   16971)
    4: 0.953651 (  600604)    5: 0.953616 (  781002)    6: 0.952205 (   79443)
    7: 0.951766 ( 1221699)    8: 0.950759 (   75048)    9: 0.950710 ( 3582187)
   10: 0.950710 ( 4089641)
			

Comments:

The top FindIt structure is the correct one when using molecular formula and proton resonances.


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