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

$> 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
			

$> 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:

Automated VerifyIt 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.)

 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.

 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.