Pyridine
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C5H5N
Molecular Weight: 79.100
InChI= 1/C5H5N/c1-2-4-6-5-3-1/h1-5H
IUPAC Name:  Pyridine
CAS Number: 110-86-1
PubChem: 1049
NMRShiftDB: 10017437
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (2) Problem #8


 

1D Proton Resonances From Web Site:


$> cat proton.ll
8.6968  .33
8.6924  .33
8.6886  .33
8.6863  .33
8.6819  .33
8.6778  .33

7.7190  .11
7.7144  .11
7.7098  .11
7.6999  .11
7.6953  .11
7.6909  .11
7.6808  .11
7.6762  .11
7.6716  .11

7.3269  .25
7.3231  .25
7.3160  .25
7.3123  .25
7.3077  .25
7.3038  .25
7.2970  .25
7.2932  .25
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
148.9284
135.0304
122.8584
			
 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 6 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1. (Only 6 structures are consistent with the molecular formula.)

FindIt Structures

 Best 6 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.992886 (    1049)    2: 0.849422 (   74170)    3: 0.844349 ( 5385799)
    4: 0.682281 (  145078)    5: 0.611942 (  140560)    6: 0.603810 (  140155)
			

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: 0.979145 (    1049)    2: 0.944748 ( 2734379)    3: 0.928530 ( 4830571)
    4: 0.923550 ( 4737240)    5: 0.922030 ( 6912535)    6: 0.917635 ( 3391847)
    7: 0.905666 ( 3877974)    8: 0.896626 ( 3265684)    9: 0.894522 (  263024)
   10: 0.894489 ( 2316599)
			

Comments:

The top FindIt structure is the correct one.


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