2-Bromonaphthalene
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C10H7Br
Molecular Weight: 207.067
InChI= 1/C10H7Br/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
IUPAC Name:  2-Bromonaphthalene
CAS Number: 580-13-2
PubChem: 11372
NMRShiftDB: 10016018
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (1) Problem #13


 

1D Proton Resonances From Web Site:


$> cat proton.ll
8.0346  .5
8.0309  .5

7.8378  .33
7.8251  .33
7.8229  .33
7.8144  .33
7.7731  .33
7.7625  .33
7.7496  .33
7.7314  .33
7.7094  .33

7.5917  .25
7.5869  .25
7.5699  .25
7.5651  .25
7.5453  .25
7.5324  .25
7.5282  .25
7.5225  .25
7.5202  .25
7.5145  .25
7.5082  .25
7.4975  .25
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
134.4116
131.7426
129.8506
129.5106
129.1576
127.7866
126.9356
126.8096
126.1996
119.7486
			
 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 2 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1. (Only 2 structures are consistent with the molecular formula.)

FindIt Structures

 Best 2 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.991001 (   11372)    2: 0.989146 (    7001)
			

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: 0.973998 (    6670)    2: 0.972603 ( 3823759)    3: 0.971619 (   11372)
    4: 0.971492 (  123026)    5: 0.970327 ( 3719224)    6: 0.970213 ( 2754314)
    7: 0.969767 (  629869)    8: 0.969297 (   44389)    9: 0.969274 (   44388)
   10: 0.969198 (10937034)
			

Comments:

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


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