4-Vinylpyridine
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C7H7N
Molecular Weight: 105.137
InChI= 1/C7H7N/c1-2-7-3-5-8-6-4-7/h2-6H,1H2
IUPAC Name:  4-Vinylpyridine
CAS Number: 100-43-6
PubChem: 7502
NMRShiftDB: 20027606
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (2) Problem #9


 

1D Proton Resonances From Web Site:


$> cat proton.ll
8.6753  .5
8.6715  .5
8.6633  .5
8.6602  .5

7.3527  .5
7.3488  .5
7.3405  .5
7.3375  .5

6.7740  .25
6.7469  .25
6.7300  .25
6.7029  .25

6.0726  .5
6.0287  .5

5.5788  .5
5.5516  .5
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
149.5294
144.0284
134.1304
120.1344
116.0134
			
 

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: 0.989372 (    7502)    2: 0.984857 (   14272)    3: 0.972770 (    7521)
    4: 0.954694 (  428166)    5: 0.952664 ( 6451481)    6: 0.950822 (   66014)
    7: 0.925075 ( 5324684)    8: 0.917517 (  259360)    9: 0.852867 (  527526)
   10: 0.842779 (  143428)
			

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: 0.968592 (    7502)    2: 0.942067 ( 6492920)    3: 0.941036 (  571640)
    4: 0.939852 ( 5373967)    5: 0.939443 (  571639)    6: 0.936644 (  225703)
    7: 0.934184 (  327523)    8: 0.932659 (   23158)    9: 0.930688 (   62613)
   10: 0.930688 ( 6328717)
			

Comments:

The top structure is the correct one.


© 1999-2015 ScienceSoft, LLC. All Rights Reserved. ScienceSoft Site Map