3-Bromoaniline
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C6H6BrN
Molecular Weight: 172.023
InChI= 1/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
IUPAC Name:  3-Bromoaniline
CAS Number: 591-19-5
PubChem: 11562
NMRShiftDB: 20027693
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #14


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.2585  0.01
7.0262  0.25
7.0064  0.5
6.9865  0.25
6.8907  0.125
6.8884  0.125
6.8863  0.125
6.8841  0.125
6.8710  0.125
6.8687  0.125
6.8665  0.125
6.8643  0.125
6.8330  0.25
6.8279  0.25
6.8230  0.25
6.8025  0.25
6.5957  0.125
6.5935  0.125
6.5901  0.125
6.5880  0.125
6.5757  0.125
5.5735  0.125
5.5701  0.125
6.5678  0.125
3.6464  2
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
147.725
130.521
123.053
122.911
117.689
113.544
			
 

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: 0.964989 (   11562)    2: 0.957338 (   11992)    3: 0.955788 (    7807)
    4: 0.886962 (  564209)    5: 0.885057 (  642799)    6: 0.879707 (  245934)
    7: 0.829552 (   79205)    8: 0.814894 ( 2762835)    9: 0.813801 ( 2734087)
   10: 0.811878 ( 1201003)
			

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: 0.947041 (10165611)    2: 0.932796 (   11562)    3: 0.930634 (   97198)
    4: 0.925055 (  241631)    5: 0.917633 ( 6199937)    6: 0.916102 (   46852)
    7: 0.913547 (    9964)    8: 0.912858 (   10841)    9: 0.911846 ( 6331949)
   10: 0.910151 (11150367)
			

Comments:

The correct structure obtains top 10 FindIt positions in both cases.


© 1999-2015 ScienceSoft, LLC. All Rights Reserved. ScienceSoft Site Map