Berberine
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C20H18NO4+
Molecular Weight: 336.361
InChI= 1/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-
21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
IUPAC Name:  9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin
-7-ylium
CAS Number: 2086-83-1
PubChem: 2353
Spectrometer: 400 MHz
Solvent: DMSO-d6
Sample Concentration: 23 mg
Provided by:  National Institute of Advanced Industrial Science and Technology (AIST)


 

1D Proton Resonances From Web Site:


$> cat proton.ll
9.878   1
8.950   1
8.180   1
8.018   1
7.785   1
7.065   1
6.159   2
4.958   2
4.116   3
4.073   3
3.220   2
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
150.33
149.87
147.72
145.34
143.97
137.55
133.24
130.61
127.13
123.42
121.46
120.40
120.21
108.34
105.46
102.00
61.92
57.26
55.29
26.44				
			
 

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: 0.977138 (    2353)    2: 0.973105 (  160876)    3: 0.969698 (  158823)
    4: 0.963230 (  171309)    5: 0.951608 (  494223)    6: 0.939184 ( 2310785)
    7: 0.938044 (  498091)    8: 0.931960 (  494248)    9: 0.929615 ( 2490524)
   10: 0.918838 ( 1631347)
			

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: 0.934948 (    2353)    2: 0.924779 (  160876)    3: 0.897513 (  158823)
    4: 0.893090 ( 3620787)    5: 0.891100 ( 4278502)    6: 0.890882 ( 1977349)
    7: 0.888838 ( 1977350)    8: 0.888049 ( 3087561)    9: 0.886312 (  321927)
   10: 0.885802 ( 7501439)
			

Comments:

Berberine is an alkaloid from Hydrastis canadensis L., Berberidaceae. It has been used orally for various parasitic and fungal infections and as antidiarrheal. FindIt identifies it as the top structure.


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