Piperine
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C17H19NO3
Molecular Weight: 285.428
InChI= 1/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-
13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2
IUPAC Name:  1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]piperidine
CAS Number: 94-62-2
PubChem: 4840
NMRShiftDB: 10016311
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
7.40    1.01
6.97    1.00
6.88    1.03
6.74    3.00
6.44    1.00
5.96    2.00
3.63    2.01
3.52    2.01
1.65    2.00
1.58    4.01
			
 

1D Carbon Resonances From Book:


$> cat carbon.ll
165.29
148.09
148.01
142.35
138.08
130.91
125.26
122.39
119.98
108.37
105.55
101.17
46.81
43.12
26.64
25.52
24.57
			

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: 0.989801 (    4840)    2: 0.989801 ( 1548912)    3: 0.989801 ( 1548913)
    4: 0.975114 (  769437)    5: 0.970692 ( 6121509)    6: 0.970339 (  387943)
    7: 0.970304 (  387940)    8: 0.969398 (  387945)    9: 0.969259 (  387941)
   10: 0.968236 (  407337)
			

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: 0.954994 (    4840)    2: 0.954994 ( 1548912)    3: 0.954994 ( 1548913)
    4: 0.946433 (  952846)    5: 0.940256 ( 4313925)    6: 0.939480 ( 4375077)
    7: 0.937879 ( 6467018)    8: 0.933977 ( 2971080)    9: 0.932300 ( 5448139)
   10: 0.932300 ( 5765726)
			

Comments:

The correct structure is identified at FindIt place one.


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