4-Bromoanisole
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C7H7BrO
Molecular Weight: 187.034
InChI= 1/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
IUPAC Name:  4-Bromomethoxybenzene
CAS Number: 104-92-7
PubChem: 7730
NMRShiftDB: 10025052
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #16


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.3910  1
7.3683  1
6.7968  1
6.7741  1
3.7787  3			
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
158.627
132.163
115.658
112.733
55.348			
			
 

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: 0.998282 (    7730)    2: 0.992272 (   11358)    3: 0.988376 (   16971)
    4: 0.942902 (   72857)    5: 0.942689 (  265090)    6: 0.941034 (  228638)
    7: 0.940705 (   16896)    8: 0.939711 (   23109)    9: 0.925128 (   41663)
   10: 0.920127 (   70119)
			

Top 30 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 29.

FindIt Structures

 Best 30 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.976550 ( 6365069)    2: 0.970694 (  238224)    3: 0.970604 (  241915)
    4: 0.969806 ( 6333256)    5: 0.969348 ( 6396214)    6: 0.966187 (   79258)
    7: 0.966142 (  201262)    8: 0.963742 (  161951)    9: 0.963686 (   12765)
   10: 0.962916 (  346708)   11: 0.960848 ( 3057409)   12: 0.960713 (  295567)
   13: 0.960612 (  287851)   14: 0.959033 (  155624)   15: 0.958622 ( 3057506)
   16: 0.957430 (  618860)   17: 0.955671 ( 2779449)   18: 0.955634 ( 6933704)
   19: 0.955333 ( 2784191)   20: 0.955316 (  212711)   21: 0.955316 ( 2724786)
   22: 0.955316 ( 3044917)   23: 0.955316 ( 5250948)   24: 0.955239 ( 3015049)
   25: 0.953626 ( 3517848)   26: 0.953626 ( 4533453)   27: 0.953626 ( 4667409)
   28: 0.950981 (   16484)   29: 0.949460 (    7730)   30: 0.949311 ( 3881043)
			

Comments:

The top FindIt structure for MF and proton information is the correct one. It turns out, numerous heteroatoms cause similar shifts as shown by the best matches for proton and carbon shifts.


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