Rescinnamine
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C35H42N2O9
Molecular Weight: 634.716
InChI= 1/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29
(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34
(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/
h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-
6H3
IUPAC Name:  2,11-Dimethoxy-3-[(E)-3-(3,4,5-trimethoxy-phenyl)-
acryloyloxy]-1,2,3,4,4a,5,7,8,13,13b,14,14a-
dodecahydro-indolo[2',3':3,4]pyrido[1,2-b]isoquinoline-
1-carboxylic acid methyl ester
CAS Number: 24815-24-5
PubChem: 32681
Spectrometer: 400 MHz
Solvent: CDCl3
Sample Concentration: 38 mg
Provided by:  National Institute of Advanced Industrial Science and
Technology (AIST)


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.833   1
7.639   1
7.329   1
6.836   2
6.771   2
6.770   1
6.369   1
4.949   1
4.441   1
3.904   6
3.890   3
3.826   3
3.820   3
3.515   3
3.150   2
3.010   2
2.950   1
2.668   1
2.470   1
2.430   2
2.290   1
2.240   1
2.030   1
1.930   1
1.830   1
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
172.89
166.37
156.13
153.48
145.15
140.32
136.45
130.68
129.82
122.24
118.47
117.34
108.90
107.87
105.43
95.33
77.93
77.47
60.92
60.71
56.19
55.78
53.80
51.78
51.78
51.29
49.07
34.04
32.37
29.75
24.29
16.85
			

Automated VerifyIt Proton Assignments:

Proton Assignments

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 7 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1. (Only 7 structures are consistent with the molecular formula.)

FindIt Structures

 Best 7 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.963309 (   32681)    2: 0.963309 ( 6604379)    3: 0.938676 (  130515)
    4: 0.910947 ( 6518262)    5: 0.882040 (  503808)    6: 0.879976 (  503806)
    7: 0.833973 ( 4391922)
			

Top 10 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 3.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.948407 (   32681)    2: 0.948407 ( 6604379)    3: 0.912399 ( 7048768)
    4: 0.910570 (  635069)    5: 0.908154 (  182608)    6: 0.905460 (  413600)
    7: 0.901740 (  184180)    8: 0.895252 (    5052)    9: 0.892560 (  276154)
   10: 0.890878 ( 9499755)
			

Comments:

Three protons are not assigned in the SDBS data and are not included in the proton.ll file above. Still, the FindIt rating of this structure is high. FindIt clearly identifies the correct one.


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