1-Bromo-2-(2-furyl)benzene
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C10H7BrO
Molecular Weight: 223.066
InChI= 1/C10H7BrO/c11-9-5-2-1-4-8(9)10-6-3-7-12-10/h1-7H
IUPAC Name:  1-Bromo-2-(2-furyl)benzene
PubChem: 11615504
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (2) Problem #3


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.8177  .25
7.8135  .25
7.7979  .25
7.7937  .25

7.6686  .25
7.6655  .25
7.6485  .25
7.6454  .25

7.5340  .25
7.5323  .25
7.5295  .25
7.5278  .25

7.3842  .13
7.3810  .13
7.3658  .13
7.3646  .13
7.3627  .13
7.3615  .13
7.3461  .13
7.3429  .13

7.2602  .01

7.1847  .25
7.1830  .25
7.1761  .25
7.1744  .25

7.1488  .13
7.1445  .13
7.1304  .13
7.1287  .13
7.1261  .13
7.1245  .13
7.1103  .13
7.1061  .13

6.5424  .25
6.5378  .25
6.5338  .25
6.5292  .25

5.2970  0.1
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
151.2747
142.1777
134.0547
131.2167
128.7607
128.3767
127.3557
119.6087
111.3807
110.5297
			
 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 9 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 8. (Only 9 structures are consistent with the molecular formula.)

FindIt Structures

 Best 9 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.989568 (  613827)    2: 0.988140 (   27144)    3: 0.984587 (  613826)
    4: 0.982588 (   45943)    5: 0.979065 (  150849)    6: 0.976849 (   11316)
    7: 0.975989 (  575609)    8: 0.975535 (     U17)    9: 0.878410 (  640394)
			

Top 10 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 8.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.953876 ( 5086935)    2: 0.953302 ( 1239968)    3: 0.951633 (  222581)
    4: 0.950889 ( 6331930)    5: 0.950745 ( 3963352)    6: 0.950467 (  290359)
    7: 0.948953 ( 6333865)    8: 0.948846 (     U17)    9: 0.947861 (  262249)
   10: 0.947702 (  313873)
			

Comments:

PubChem does not contain this structure. So it was entered with NMRgraph and added to the FindIt database. The shown proton and carbon shift assignments were derived by VerifyIt.

For finding best matching PubChem structures, the molecular formula (MF) was specified. Neither proton nor carbon shift prediction describe this molecule well. The number of requested best structures was ten. As only nine structures are shown, PubChem does not contain more structures with this uncommon MF.


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