NP-MRD: Showing NP-Card for n-[2-({[(1s,2s,3s,4s,5r,6s,8s,9s,10r,13r,16r,17s)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]oxy}carbonyl)phenyl]ethanimidic acid (NP0300525)

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Record Information

Version

2.0

Created at

2022-09-10 12:57:52 UTC

Updated at

2022-09-10 12:57:52 UTC

NP-MRD ID

NP0300525

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-({[(1s,2s,3s,4s,5r,6s,8s,9s,10r,13r,16r,17s)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]oxy}carbonyl)phenyl]ethanimidic acid

Description

N-[2-({[(1S,2S,3S,4S,5R,6S,8S,9S,10R,13R,16R,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]oxy}carbonyl)phenyl]ethanimidic acid belongs to the class of organic compounds known as lappaconitine-type diterpenoid alkaloids. These are c18-bisnorditerpenoid alkaloids with a structure based on the heptacyclic lappaconitine skeleton. Lappaconitine similar to aconitane, with the difference that the former lacks a carbon atom at the 18-position. n-[2-({[(1s,2s,3s,4s,5r,6s,8s,9s,10r,13r,16r,17s)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]oxy}carbonyl)phenyl]ethanimidic acid is found in Aconitum orientale. Based on a literature review very few articles have been published on N-[2-({[(1S,2S,3S,4S,5R,6S,8S,9S,10R,13R,16R,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]oxy}carbonyl)phenyl]ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102214572D          

 42 48  0  0  1  0            999 V2000
   -0.3274   -2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962   -2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -1.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -0.0895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0090    0.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013    1.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078    1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    2.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    2.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026    2.6390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129    3.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    3.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1498    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6456    0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1469   -0.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354    0.0925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9630    0.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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  9 14  1  0  0  0  0
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 25 26  1  6  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 34 35  1  1  0  0  0
 36 35  1  6  0  0  0
 24 36  1  0  0  0  0
  5 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37  3  1  1  0  0  0
 24 37  1  0  0  0  0
 32 38  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
M  END

     RDKit          3D

 86 92  0  0  0  0  0  0  0  0999 V2000
    0.3037   -0.9731    4.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -0.1871    2.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -0.9577    1.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -2.1182    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -2.0581    0.0363 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7380   -0.7547   -0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -0.5374    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -1.5207    0.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    0.7954    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    1.9223   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    3.1843   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3099    1.8840    0.2664 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1073   -0.5934    0.7285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0820   -1.4351    1.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -1.0877    1.1942 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3497   -2.1685   -0.3521 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.2231   -0.8313   -0.7218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8386   -2.0522   -1.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  5 19  1  0
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 37  3  1  0
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 11 51  1  0
 12 52  1  0
 13 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
M  END


  Mrv1652309102214572D          

 42 48  0  0  1  0            999 V2000
   -0.3274   -2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962   -2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -1.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -0.0895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0090    0.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013    1.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078    1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    2.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    2.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026    2.6390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129    3.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    3.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    0.3251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1498    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   -0.5353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9178   -0.1091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6456    0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646   -0.2533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7393   -1.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5387   -1.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7618   -2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -1.4797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3073   -2.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984   -1.7119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3902   -1.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -0.4669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8221   -1.5122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3899   -0.6478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1469   -0.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354    0.0925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9630    0.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  6  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  6  0  0  0
 24 36  1  0  0  0  0
  5 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37  3  1  1  0  0  0
 24 37  1  0  0  0  0
 32 38  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0300525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(CC[C@@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)[C@@H]14)OC(=O)C1=CC=CC=C1N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25-,26-,27+,29+,30+,31+,32+/m1/s1

> <INCHI_KEY>
NWBWCXBPKTTZNQ-DVUYOBHCSA-N

> <FORMULA>
C32H44N2O8

> <MOLECULAR_WEIGHT>
584.71

> <EXACT_MASS>
584.309766385

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.611  -4.460   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.926  -4.371   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.618  -2.995   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.783  -1.614   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.460  -0.167   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.017   0.370   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.239   1.889   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.682   2.427   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.948   2.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.391   2.333   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.578   3.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.322   4.832   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.879   5.370   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.692   4.389   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.751   4.926   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.008   6.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.451   6.982   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.180   7.426   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.896   1.372   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.398   1.802   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.378   0.607   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.880   0.948   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.335   2.419   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.985  -0.999   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.447  -0.204   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.805   0.849   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.334  -0.473   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.847  -2.052   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.339  -2.433   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.755  -3.915   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.691  -3.146   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.171  -2.762   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.174  -4.302   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.477  -3.195   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.595  -2.558   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.766  -0.872   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.401  -2.823   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.328  -1.209   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.741  -1.821   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.533   0.173   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.398   1.707   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.659   2.591   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19   36                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    5   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   36   37                                             
CONECT   25   24   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   40                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   34   38                                             
CONECT   33   32                                                            
CONECT   34   32   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   24    5                                                  
CONECT   37   34    3   24                                                  
CONECT   38   32   25   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   27   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Value	Source
N-[2-({[(1S,2S,3S,4S,5R,6S,8S,9S,10R,13R,16R,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]oxy}carbonyl)phenyl]ethanimidate	Generator

Chemical Formula

C₃₂H₄₄N₂O₈

Average Mass

584.7100 Da

Monoisotopic Mass

584.30977 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(CC[C@@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)[C@@H]14)OC(=O)C1=CC=CC=C1N=C(C)O

InChI Identifier

InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25-,26-,27+,29+,30+,31+,32+/m1/s1

InChI Key

NWBWCXBPKTTZNQ-DVUYOBHCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitum orientale	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lappaconitine-type diterpenoid alkaloids. These are c18-bisnorditerpenoid alkaloids with a structure based on the heptacyclic lappaconitine skeleton. Lappaconitine similar to aconitane, with the difference that the former lacks a carbon atom at the 18-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Lappaconitine-type diterpenoid alkaloids

Alternative Parents

Substituents

Lappaconitine-type diterpenoid alkaloid
Acylaminobenzoic acid or derivatives
Acetanilide
Benzoate ester
Quinolidine
Benzoic acid or derivatives
N-acetylarylamine
Alkaloid or derivatives
Anilide
Benzoyl
N-arylamide
Azepane
Monocyclic benzene moiety
Piperidine
Benzenoid
Vinylogous amide
Acetamide
Cyclic alcohol
Tertiary alcohol
Amino acid or derivatives
1,2-diol
Carboxamide group
Carboxylic acid ester
Tertiary aliphatic amine
Secondary carboxylic acid amide
Tertiary amine
Dialkyl ether
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163011519

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-({[(1s,2s,3s,4s,5r,6s,8s,9s,10r,13r,16r,17s)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]oxy}carbonyl)phenyl]ethanimidic acid (NP0300525)

MOL for NP0300525 (n-[2-({[(1s,2s,3s,4s,5r,6s,8s,9s,10r,13r,16r,17s)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]oxy}carbonyl)phenyl]ethanimidic acid)

3D MOL for NP0300525 (n-[2-({[(1s,2s,3s,4s,5r,6s,8s,9s,10r,13r,16r,17s)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]oxy}carbonyl)phenyl]ethanimidic acid)

3D SDF for NP0300525 (n-[2-({[(1s,2s,3s,4s,5r,6s,8s,9s,10r,13r,16r,17s)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]oxy}carbonyl)phenyl]ethanimidic acid)

3D-SDF for NP0300525 (n-[2-({[(1s,2s,3s,4s,5r,6s,8s,9s,10r,13r,16r,17s)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]oxy}carbonyl)phenyl]ethanimidic acid)

PDB for NP0300525 (n-[2-({[(1s,2s,3s,4s,5r,6s,8s,9s,10r,13r,16r,17s)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]oxy}carbonyl)phenyl]ethanimidic acid)

3D PDB for NP0300525 (n-[2-({[(1s,2s,3s,4s,5r,6s,8s,9s,10r,13r,16r,17s)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]oxy}carbonyl)phenyl]ethanimidic acid)

SMILES for NP0300525 (n-[2-({[(1s,2s,3s,4s,5r,6s,8s,9s,10r,13r,16r,17s)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]oxy}carbonyl)phenyl]ethanimidic acid)

INCHI for NP0300525 (n-[2-({[(1s,2s,3s,4s,5r,6s,8s,9s,10r,13r,16r,17s)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]oxy}carbonyl)phenyl]ethanimidic acid)

Structure for NP0300525 (n-[2-({[(1s,2s,3s,4s,5r,6s,8s,9s,10r,13r,16r,17s)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]oxy}carbonyl)phenyl]ethanimidic acid)

3D Structure for NP0300525 (n-[2-({[(1s,2s,3s,4s,5r,6s,8s,9s,10r,13r,16r,17s)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]oxy}carbonyl)phenyl]ethanimidic acid)