NP-MRD: Showing NP-Card for 4,5-dehydrorankinidine (NP0039729)

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Record Information

Version

2.0

Created at

2021-06-20 22:04:35 UTC

Updated at

2021-06-30 00:13:13 UTC

NP-MRD ID

NP0039729

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dehydrorankinidine

Provided By

JEOL Database JEOL Logo

Description

4-Demethyl-4,5-didehydrohumantenine belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. 4,5-dehydrorankinidine is found in Gelsemium rankinii. 4,5-dehydrorankinidine was first documented in 2010 (Kitajima, M., et al.). Based on a literature review very few articles have been published on 4-Demethyl-4,5-didehydrohumantenine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100043D          

 47 51  0  0  0  0            999 V2000
    0.9367   -1.9665    5.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -0.7201    4.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -0.5770    2.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -1.7018    2.0653 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9178   -1.5513    0.7295 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -0.3509    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707   -0.0308   -0.9264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1127    0.8344   -0.4473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3234   -0.0959   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -0.8663    0.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698    0.1069   -1.0866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455   -0.4640   -1.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4488   -1.8139   -1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452    1.1129   -1.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976    1.6170   -3.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395    2.6457   -3.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596    3.1419   -3.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175    2.6180   -2.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736    1.5933   -1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288    1.8227    0.7335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5283    1.2356    2.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9424    0.7931    2.3323 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6473    0.7754    0.9839 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5357    2.1331    0.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2435    2.7317    0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -1.7652    6.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -2.7960    4.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -2.2847    5.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041    0.1550    4.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6104   -1.7274    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761   -0.9643   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4620   -2.2153   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7049    2.0383    2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    1.5322    2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    0.5090    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    2.0913   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    2.8328    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 26  1  0  0  0  0
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 15 37  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
M  END

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
    0.9367   -1.9665    5.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -0.7201    4.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -0.5770    2.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -1.7018    2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9388   -0.3509    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8288    1.8227    0.7335 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6473    0.7754    0.9839 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5357    2.1331    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435    2.7317    0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -1.7652    6.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100043D          

 47 51  0  0  0  0            999 V2000
    0.9367   -1.9665    5.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -0.7201    4.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -0.5770    2.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -1.7018    2.0653 C   0  0  2  0  0  0  0  0  0  0  0  0
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 20 41  1  1  0  0  0
 23  6  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  1  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
 23 45  1  1  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
  2 29  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
 18 40  1  0  0  0  0
 17 39  1  0  0  0  0
 16 38  1  0  0  0  0
 15 37  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039729

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C1\C([H])([H])N=C2C([H])([H])[C@@]3(C(=O)N(OC([H])([H])[H])C4=C3C([H])=C([H])C([H])=C4[H])[C@]3([H])OC([H])([H])[C@@]2([H])[C@@]1([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O3/c1-3-12-10-21-16-9-20(18-8-13(12)14(16)11-25-18)15-6-4-5-7-17(15)22(24-2)19(20)23/h3-7,13-14,18H,8-11H2,1-2H3/b12-3+/t13-,14-,18+,20-/m0/s1

> <INCHI_KEY>
FTCTWKLTCPCHER-KKJGDNTDSA-N

> <FORMULA>
C20H22N2O3

> <MOLECULAR_WEIGHT>
338.407

> <EXACT_MASS>
338.163042576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.388462813960885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'R,3S,7'Z,8'R,9'S)-7'-ethylidene-1-methoxy-1,2-dihydro-11'-oxa-5'-azaspiro[indole-3,2'-tricyclo[6.3.1.0^{4,9}]dodecan]-4'-en-2-one

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.0463979569999995

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.895462545946678

> <JCHEM_POLAR_SURFACE_AREA>
51.13000000000001

> <JCHEM_REFRACTIVITY>
94.34070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,3S,7'Z,8'R,9'S)-7'-ethylidene-1-methoxy-11'-oxa-5'-azaspiro[indole-3,2'-tricyclo[6.3.1.0^{4,9}]dodecan]-4'-en-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
    0.9367   -1.9665    5.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -0.7201    4.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -0.5770    2.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -1.7018    2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -1.5513    0.7295 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -0.3509    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707   -0.0308   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    0.8344   -0.4473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3234   -0.0959   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -0.8663    0.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698    0.1069   -1.0866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455   -0.4640   -1.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4488   -1.8139   -1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452    1.1129   -1.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976    1.6170   -3.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395    2.6457   -3.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596    3.1419   -3.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175    2.6180   -2.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736    1.5933   -1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288    1.8227    0.7335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5283    1.2356    2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    0.7931    2.3323 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6473    0.7754    0.9839 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5357    2.1331    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435    2.7317    0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -1.7652    6.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -2.7960    4.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -2.2847    5.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041    0.1550    4.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -2.6738    2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -1.7274    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761   -0.9643   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.4718   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -1.8641   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987   -2.4239   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4620   -2.2153   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876    1.2322   -3.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009    3.0722   -4.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    3.9501   -4.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    3.0229   -2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    2.4498    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372    0.4503    2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049    2.0383    2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    1.5322    2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    0.5090    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    2.0913   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    2.8328    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 11  1  0
 20 25  1  0
 20 21  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 11  9  1  0
  3  2  2  0
 21 22  1  0
  2  1  1  0
  8  9  1  1
  7  6  1  0
 14 19  2  0
  8 19  1  0
 19 18  1  0
  6  5  2  0
 18 17  2  0
  8  7  1  0
 17 16  1  0
  5  4  1  0
 16 15  2  0
 15 14  1  0
 11 12  1  0
  4  3  1  0
 12 13  1  0
 22  3  1  0
  9 10  2  0
  8 20  1  0
 20 41  1  1
 23  6  1  0
  7 32  1  0
  7 33  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  1
  4 30  1  0
  4 31  1  0
 23 45  1  1
 24 46  1  0
 24 47  1  0
  2 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 18 40  1  0
 17 39  1  0
 16 38  1  0
 15 37  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.937  -1.966   5.127  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.826  -0.720   4.308  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.080  -0.577   2.992  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.518  -1.702   2.065  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.918  -1.551   0.730  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.939  -0.351   0.255  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.071  -0.031  -0.926  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.113   0.834  -0.447  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.323  -0.096  -0.105  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.403  -0.866   0.840  0.00  0.00           O+0
HETATM   11  N   UNK     0      -3.270   0.107  -1.087  0.00  0.00           N+0
HETATM   12  O   UNK     0      -4.545  -0.464  -1.091  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.449  -1.814  -1.538  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.945   1.113  -1.977  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.698   1.617  -3.020  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.139   2.646  -3.779  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.860   3.142  -3.478  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.117   2.618  -2.414  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.674   1.593  -1.663  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.829   1.823   0.734  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.528   1.236   2.138  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.942   0.793   2.332  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.647   0.775   0.984  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.536   2.133   0.308  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.244   2.732   0.414  0.00  0.00           O+0
HETATM   26  H   UNK     0       1.541  -1.765   6.017  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.408  -2.796   4.596  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.057  -2.285   5.456  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.504   0.155   4.872  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.196  -2.674   2.450  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.610  -1.727   1.982  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.276  -0.964  -1.388  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.688   0.472  -1.679  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.969  -1.864  -2.521  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.899  -2.424  -0.816  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.462  -2.215  -1.628  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.688   1.232  -3.239  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.701   3.072  -4.607  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.444   3.950  -4.077  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.136   3.023  -2.187  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.723   2.450   0.855  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.237   0.450   2.410  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.705   2.038   2.869  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.448   1.532   2.970  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.708   0.509   1.072  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.817   2.091  -0.749  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.235   2.833   0.779  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1   29                                                  
CONECT    3    2    4   22                                                  
CONECT    4    5    3   30   31                                             
CONECT    5    6    4                                                       
CONECT    6    7    5   23                                                  
CONECT    7    6    8   32   33                                             
CONECT    8    9   19    7   20                                             
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11   14    9   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   34   35   36                                             
CONECT   14   11   19   15                                                  
CONECT   15   16   14   37                                                  
CONECT   16   17   15   38                                                  
CONECT   17   18   16   39                                                  
CONECT   18   19   17   40                                                  
CONECT   19   14    8   18                                                  
CONECT   20   25   21    8   41                                             
CONECT   21   20   22   42   43                                             
CONECT   22   23   21    3   44                                             
CONECT   23   24   22    6   45                                             
CONECT   24   25   23   46   47                                             
CONECT   25   20   24                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   24                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

RDKit          3D

47 51  0  0  0  0  0  0  0  0999 V2000
    0.9367   -1.9665    5.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -0.7201    4.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -0.5770    2.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -1.7018    2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -1.5513    0.7295 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -0.3509    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707   -0.0308   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    0.8344   -0.4473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3234   -0.0959   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -0.8663    0.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698    0.1069   -1.0866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455   -0.4640   -1.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4488   -1.8139   -1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452    1.1129   -1.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976    1.6170   -3.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395    2.6457   -3.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596    3.1419   -3.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175    2.6180   -2.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736    1.5933   -1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288    1.8227    0.7335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5283    1.2356    2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    0.7931    2.3323 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6473    0.7754    0.9839 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5357    2.1331    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435    2.7317    0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -1.7652    6.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -2.7960    4.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -2.2847    5.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041    0.1550    4.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -2.6738    2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -1.7274    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761   -0.9643   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.4718   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -1.8641   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987   -2.4239   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4620   -2.2153   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876    1.2322   -3.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009    3.0722   -4.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    3.9501   -4.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    3.0229   -2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    2.4498    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372    0.4503    2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049    2.0383    2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    1.5322    2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    0.5090    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    2.0913   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    2.8328    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 11  1  0
 20 25  1  0
 20 21  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 11  9  1  0
  3  2  2  0
 21 22  1  0
  2  1  1  0
  8  9  1  1
  7  6  1  0
 14 19  2  0
  8 19  1  0
 19 18  1  0
  6  5  2  0
 18 17  2  0
  8  7  1  0
 17 16  1  0
  5  4  1  0
 16 15  2  0
 15 14  1  0
 11 12  1  0
  4  3  1  0
 12 13  1  0
 22  3  1  0
  9 10  2  0
  8 20  1  0
 20 41  1  1
 23  6  1  0
  7 32  1  0
  7 33  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  1
  4 30  1  0
  4 31  1  0
 23 45  1  1
 24 46  1  0
 24 47  1  0
  2 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 18 40  1  0
 17 39  1  0
 16 38  1  0
 15 37  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂N₂O₃

Average Mass

338.4070 Da

Monoisotopic Mass

338.16304 Da

IUPAC Name

(1'R,3S,7'Z,8'R,9'S)-7'-ethylidene-1-methoxy-1,2-dihydro-11'-oxa-5'-azaspiro[indole-3,2'-tricyclo[6.3.1.0^{4,9}]dodecan]-4'-en-2-one

Traditional Name

(1'R,3S,7'Z,8'R,9'S)-7'-ethylidene-1-methoxy-11'-oxa-5'-azaspiro[indole-3,2'-tricyclo[6.3.1.0^{4,9}]dodecan]-4'-en-2-one

CAS Registry Number

Not Available

SMILES

[H]\C(=C1\C([H])([H])N=C2C([H])([H])[C@@]3(C(=O)N(OC([H])([H])[H])C4=C3C([H])=C([H])C([H])=C4[H])[C@]3([H])OC([H])([H])[C@@]2([H])[C@@]1([H])C3([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H22N2O3/c1-3-12-10-21-16-9-20(18-8-13(12)14(16)11-25-18)15-6-4-5-7-17(15)22(24-2)19(20)23/h3-7,13-14,18H,8-11H2,1-2H3/b12-3+/t13-,14-,18+,20-/m0/s1

InChI Key

FTCTWKLTCPCHER-KKJGDNTDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gelsemium rankinii	JEOL database	Kitajima, M., et al, Tetrahedron 66, 5987 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Not Available

Direct Parent

Indoles and derivatives

Alternative Parents

Substituents

Indole or derivatives
Oxepane
Tetrahydropyridine
Oxane
Benzenoid
Ketimine
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Imine
Organic nitrogen compound
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
logP	2.46	ALOGPS
logP	2.05	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.13 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.34 m³·mol⁻¹	ChemAxon
Polarizability	36.39 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

102477482

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kitajima, M., et al. (2010). Kitajima, M., et al, Tetrahedron 66, 5987 (2010). Tetrahedron.

Showing NP-Card for 4,5-dehydrorankinidine (NP0039729)

MOL for NP0039729 (4,5-dehydrorankinidine)

3D MOL for NP0039729 (4,5-dehydrorankinidine)

3D SDF for NP0039729 (4,5-dehydrorankinidine)

3D-SDF for NP0039729 (4,5-dehydrorankinidine)

PDB for NP0039729 (4,5-dehydrorankinidine)

3D PDB for NP0039729 (4,5-dehydrorankinidine)

SMILES for NP0039729 (4,5-dehydrorankinidine)

INCHI for NP0039729 (4,5-dehydrorankinidine)

Structure for NP0039729 (4,5-dehydrorankinidine)

3D Structure for NP0039729 (4,5-dehydrorankinidine)