N-2-Bromophenylpyrolle
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C10H8BrN
Molecular Weight: 222.081
InChI= 1/C10H8BrN/c11-9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H
IUPAC Name:  N-2-Bromophenylpyrrole
PubChem: 2795554
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (2) Problem #5


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.5590  .25
7.5556  .25
7.5389  .25
7.5356  .25

7.2498  .2
7.2463  .2
7.2300  .2
7.2267  .2
7.2126  .2
7.2092  .2
7.2009  .2
7.1959  .2
7.1814  .2
7.1762  .2

7.1029  .125
7.0978  .125
7.0853  .125
7.0829  .125
7.0802  .125
7.0777  .125
7.0654  .125
7.0596  .125

6.7530  .5
6.7475  1
6.7422  .5

6.2206  .5
6.2151  1
6.2098  .5
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
140.2973
133.6613
128.6513
128.1973
128.0393
122.0983
119.7343
109.0943
			
 

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: 0.993020 ( 2795554)    2: 0.991431 (  272435)    3: 0.985210 (  348404)
    4: 0.982368 (  642818)    5: 0.980986 (   97027)    6: 0.978797 (   75303)
    7: 0.977376 (  613569)    8: 0.937822 ( 2776245)    9: 0.934245 (  224396)
   10: 0.933116 ( 5249742)
			

Top 20 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 20.

FindIt Structures

 Best 20 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.974388 ( 1253250)    2: 0.957718 (  893416)    3: 0.957626 ( 3447792)
    4: 0.956739 ( 4715200)    5: 0.953223 ( 5370085)    6: 0.953148 (  520611)
    7: 0.952628 (  272428)    8: 0.952065 ( 2779962)    9: 0.949981 (  458867)
   10: 0.948233 (  728327)   11: 0.945063 (  272425)   12: 0.944963 (  147563)
   13: 0.944574 ( 8822869)   14: 0.944322 ( 2561693)   15: 0.943636 (  305809)
   16: 0.943633 (  420362)   17: 0.942604 (  626886)   18: 0.942435 ( 2117681)
   19: 0.942077 ( 4111328)   20: 0.941078 ( 2795554)
			

Comments:

The correct structure gets the top FindIt place for molecular formula and proton information.


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