(S)-(-)-Nicotine
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C10H14N2
Molecular Weight: 162.232
InChI= 1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
IUPAC Name:  3-(1-Methylpyrrolidin-2-yl)pyridine
PubChem: 942
NMRShiftDB: 10008712
Spectrometer: 500 MHz
Solvent: CDCl3
Provided by:  E. Pretsch et al., Computer-Aided Structure Elucidation, WILEY-VCH 2002.


 

1D Proton Resonances From Book:


$> cat proton.ll
8.52    2.00
7.70    1.00
7.26    1.01
3.17    2.01
2.26    2.02
2.17    3.00

1.87    .3
1.86    .3
1.85    .3
1.84    .3
1.83    .3
1.82    .3
1.81    .3
1.80    .3
1.79    .3
1.78    .3
			
 

1D Carbon Resonances From Book:


$> cat carbon.ll
22.59
35.19
40.34
56.98
68.84
123.50
134.77
138.75
148.60
149.55
			
 

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 4.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.987198 ( 1477379)    2: 0.985515 ( 2766285)    3: 0.985204 (  545517)
    4: 0.983673 (     942)    5: 0.982884 ( 4691190)    6: 0.980516 ( 3053190)
    7: 0.980294 (  212128)    8: 0.979204 (  571497)    9: 0.973093 ( 4416842)
   10: 0.966909 ( 5324237)
			

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: 0.982179 (     942)    2: 0.927312 ( 4071159)    3: 0.923592 ( 6920245)
    4: 0.916518 (  185686)    5: 0.915545 (  545517)    6: 0.913324 ( 4339100)
    7: 0.910234 (  769989)    8: 0.908534 (  104856)    9: 0.907993 (   17785)
   10: 0.907992 (  105067)
			

Comments:

With carbon information, the correct structure is identified at FindIt place one.


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