Quinoline
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C9H7N
Molecular Weight: 129.159
InChI= 1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
IUPAC Name:  Quinoline
CAS Number: 91-22-5
PubChem: 7047
NMRShiftDB: 10008748
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Advanced Problem #16


 

1D Proton Resonances From Web Site:


$> cat proton.ll
8.7485  .33
8.7445  .33
8.7382  .33

8.0515  .5
8.0307  .5

7.8065  .5
7.7859  .5

7.5198  .5
7.5096  .5
7.4992  .5
7.4718  .5

7.2979  .33
7.2795  .33
7.2610  .33

6.8700  .01

7.0595  .33
7.0494  .33
7.0389  .33
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
149.461
147.416
134.993
128.569
128.506
127.341
126.935
125.582
120.131
			
 

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: 0.988127 (    7047)    2: 0.982448 (  638010)    3: 0.978310 (    8405)
    4: 0.957877 (   74667)    5: 0.951478 (  521252)    6: 0.950126 ( 1711919)
    7: 0.938117 (   76967)    8: 0.936310 (  220543)    9: 0.930579 (  170404)
   10: 0.894034 (  639398)
			

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

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.976581 (    7047)    2: 0.964022 (  253343)    3: 0.962502 ( 4198643)
    4: 0.962279 ( 3089450)    5: 0.958431 (  609330)    6: 0.957719 ( 2734663)
    7: 0.957171 (   96500)    8: 0.956254 ( 4462285)    9: 0.955982 ( 5385410)
   10: 0.955747 ( 3021019)
			

Comments:

The WebSpectra provided carbon spectrum was rereferenced to bring the center solvent resonance to the expected resonance frequency. The proton spectrum referencing was 0.2 ppm too low and this offset was added to all proton resonances. The top FindIt structure is the correct one.


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