NP-MRD: Showing NP-Card for 4,R-ajmalicine N-oxide (NP0140563)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 21:40:32 UTC

Updated at

2022-06-29 21:40:32 UTC

NP-MRD ID

NP0140563

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,R-ajmalicine N-oxide

Description

4,R-ajmalicine N-oxide belongs to the class of organic compounds known as yohimbine alkaloids. These are alkaloids containing the pentacyclic yohimban skeleton. The Yohimbinoid alkaloids contain a carbocyclic ring E arising through C-17 to C-18 bond formation in a corynantheine precursor. Based on a literature review very few articles have been published on 4,R-ajmalicine N-oxide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223402D          

 27 31  0  0  1  0            999 V2000
    6.2061    1.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9339    1.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1234    1.0376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5850    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    1.5090    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2360    2.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    0.7301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0407    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    0.2588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3896   -0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4723    0.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069   -1.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837   -2.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    2.2878    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  8 26  1  0  0  0  0
 21 26  1  0  0  0  0
  5 27  1  0  0  0  0
M  CHG  2   5   1  27  -1
M  END

     RDKit          3D

 51 55  0  0  0  0  0  0  0  0999 V2000
   -5.0210    3.7199    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7392    2.3521    0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427    1.9238    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    2.8163    0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291    0.5126   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505   -0.3308    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575   -1.6920   -0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -2.3375    0.4308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5749   -3.4636   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -1.3029    0.5769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4233   -1.7961    0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329   -1.4751   -0.6008 N   0  0  2  0  0  4  0  0  0  0  0  0
   -0.2662   -2.0326   -1.7059 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5912   -2.1845   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -1.5162   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -0.1859   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    0.5247   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    1.6642    0.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    1.6920    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319    2.6191    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891    2.3541    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1819    1.1800    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121    0.2552   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    0.5268   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391   -0.0792   -0.8401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7349    0.7135   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -0.1446   -0.4258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2734    4.2302   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433    3.7913    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575    4.2538    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101    0.0588    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -2.7670    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -4.2408   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -3.1738   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321   -3.9843   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -0.7972    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -1.3353    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120   -2.8929    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552   -2.1633    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727   -3.2293   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833   -1.3562   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -2.1335   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742    2.4439    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    3.5621    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320    3.0483    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2408    0.9460    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497   -0.6803   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    0.1390   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.8299    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    1.6880   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -0.5500   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  1  0
 27  5  1  0
 27 10  1  0
 25 12  1  0
 24 16  1  0
 24 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  1
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  1
 11 37  1  0
 11 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  6
 26 49  1  0
 26 50  1  0
 27 51  1  6
M  CHG  2  12   1  13  -1
M  END


  Mrv1652306292223402D          

 27 31  0  0  1  0            999 V2000
    6.2061    1.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9339    1.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1234    1.0376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5850    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    1.5090    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2360    2.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    0.7301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0407    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    0.2588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3896   -0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4723    0.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069   -1.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837   -2.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    2.2878    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  8 26  1  0  0  0  0
 21 26  1  0  0  0  0
  5 27  1  0  0  0  0
M  CHG  2   5   1  27  -1
M  END
> <DATABASE_ID>
NP0140563

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CO[C@@H](C)[C@H]2C[N+]3([O-])CCC4=C(NC5=CC=CC=C45)[C@@H]3C[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O4/c1-12-16-10-23(25)8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-27-12)21(24)26-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-,23?/m0/s1

> <INCHI_KEY>
FEPWCBNZAPJQDK-PBYQAJJJSA-N

> <FORMULA>
C21H24N2O4

> <MOLECULAR_WEIGHT>
368.433

> <EXACT_MASS>
368.173607261

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      11.585   3.678   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.077   2.224   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.564   1.937   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.559   3.104   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.046   2.817   0.000  0.00  0.00           N+1
HETATM    6  C   UNK     0       6.041   3.984   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.527   3.697   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.019   2.243   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.025   1.076   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.538   1.363   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.543   0.196   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.056   0.483   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.061  -0.684   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.574  -0.397   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.082   1.057   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.553  -2.138   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.040  -2.425   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      10.558  -3.304   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.050  -4.758   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.225  -0.240   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.726   0.113   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.461  -0.765   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.068  -0.108   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.059   1.427   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.206   2.305   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.599   1.648   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.554   4.271   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10   27                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11    3   13                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14    2                                                       
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20    9   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    8   21                                                  
CONECT   27    5                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄N₂O₄

Average Mass

368.4330 Da

Monoisotopic Mass

368.17361 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CO[C@@H](C)[C@H]2C[N+]3([O-])CCC4=C(NC5=CC=CC=C45)[C@@H]3C[C@H]12

InChI Identifier

InChI=1S/C21H24N2O4/c1-12-16-10-23(25)8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-27-12)21(24)26-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-,23?/m0/s1

InChI Key

FEPWCBNZAPJQDK-PBYQAJJJSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as yohimbine alkaloids. These are alkaloids containing the pentacyclic yohimban skeleton. The Yohimbinoid alkaloids contain a carbocyclic ring E arising through C-17 to C-18 bond formation in a corynantheine precursor.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Yohimbine alkaloids

Sub Class

Not Available

Direct Parent

Yohimbine alkaloids

Alternative Parents

Substituents

18-oxayohimban
Ajmalicine-skeleton
Corynanthean skeleton
Yohimbine alkaloid
Beta-carboline
Pyridoindole
3-alkylindole
Indole
Indole or derivatives
Piperidine
Benzenoid
Trialkyl amine oxide
Pyrrole
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Vinylogous ester
Heteroaromatic compound
Methyl ester
Carboxylic acid ester
N-oxide
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Trisubstituted n-oxide
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic salt
Organic zwitterion
Organic oxide
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

29394405

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91895268

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 4,R-ajmalicine N-oxide (NP0140563)

MOL for NP0140563 (4,R-ajmalicine N-oxide)

3D MOL for NP0140563 (4,R-ajmalicine N-oxide)

3D SDF for NP0140563 (4,R-ajmalicine N-oxide)

3D-SDF for NP0140563 (4,R-ajmalicine N-oxide)

PDB for NP0140563 (4,R-ajmalicine N-oxide)

3D PDB for NP0140563 (4,R-ajmalicine N-oxide)

SMILES for NP0140563 (4,R-ajmalicine N-oxide)

INCHI for NP0140563 (4,R-ajmalicine N-oxide)

Structure for NP0140563 (4,R-ajmalicine N-oxide)

3D Structure for NP0140563 (4,R-ajmalicine N-oxide)