NP-MRD: Showing NP-Card for (1r,11s,12e,17s)-14-(chloromethyl)-12-ethylidene-10-(oxidomethylidene)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraen-14-ium (NP0190625)

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Record Information

Version

2.0

Created at

2022-09-04 07:19:57 UTC

Updated at

2022-09-04 07:19:57 UTC

NP-MRD ID

NP0190625

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,11s,12e,17s)-14-(chloromethyl)-12-ethylidene-10-(oxidomethylidene)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraen-14-ium

Description

(1R,11S,12E,17S)-14-(chloromethyl)-12-ethylidene-10-(oxidomethylidene)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2,4,6,8-tetraen-14-ium belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. (1r,11s,12e,17s)-14-(chloromethyl)-12-ethylidene-10-(oxidomethylidene)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraen-14-ium is found in Tabernaemontana corymbosa. Based on a literature review very few articles have been published on (1R,11S,12E,17S)-14-(chloromethyl)-12-ethylidene-10-(oxidomethylidene)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2,4,6,8-tetraen-14-ium.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042209202D          

 24 28  0  0  1  0            999 V2000
   -0.6338    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    1.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    2.1190    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1503    2.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    3.5419    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    2.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    1.2348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6165    0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -0.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625    0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872    0.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013    2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968   -1.3029    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0093    0.3536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4051    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    1.4418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 19 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  6  0  0  0
 10 24  1  0  0  0  0
  5 24  1  0  0  0  0
M  CHG  2   5   1  21  -1
M  END

     RDKit          3D

 45 49  0  0  0  0  0  0  0  0999 V2000
    4.4294   -1.5928   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051   -0.2748   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.1071   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    1.3671   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289    1.2356    0.1861 N   0  0  1  0  0  4  0  0  0  0  0  0
    1.3179    0.9608    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    2.5763    2.0374 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    2.3066    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121    1.3306    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    0.2265    0.0644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8909   -1.1560    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262   -1.8620    0.3038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -1.0823   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3589   -1.4924   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152   -0.5386   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7856    0.7599   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889    1.1237   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    0.1846   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -1.5684    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922   -2.2974    1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861   -2.7588    1.7773 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5330   -1.1898   -0.4458 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5666   -0.5524   -1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    0.5838   -0.7167 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8628   -2.4396   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409   -1.7837    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413   -1.5924   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470    0.6162   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    1.9695   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    1.5898   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    0.6819    2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    0.4402    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888    3.0487    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    2.7263   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    1.1147    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712    1.9336    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509   -2.5285   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2396   -0.8174   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852    1.5052   -1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913    2.1141   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -2.5631    2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237   -2.1083   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -0.1498   -2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -1.2570   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    1.3169   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  5  8  1  0
  8  9  1  0
 10  9  1  1
 10 24  1  0
 24 23  1  0
 23 22  1  0
 22 19  1  0
 19 20  2  0
 20 21  1  0
 19 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 22  3  1  0
 18 13  1  0
 24  5  1  0
 11 10  1  0
 18 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 24 45  1  6
 23 43  1  0
 23 44  1  0
 22 42  1  6
 20 41  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
M  CHG  2   5   1  21  -1
M  END


  Mrv1652309042209202D          

 24 28  0  0  1  0            999 V2000
   -0.6338    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    1.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    2.1190    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1503    2.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    3.5419    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    2.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    1.2348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6165    0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -0.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625    0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872    0.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013    2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968   -1.3029    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0093    0.3536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4051    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    1.4418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 19 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  6  0  0  0
 10 24  1  0  0  0  0
  5 24  1  0  0  0  0
M  CHG  2   5   1  21  -1
M  END
> <DATABASE_ID>
NP0190625

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1\C[N+]2(CCl)CC[C@@]34[C@@H]2C[C@@H]1C(=C[O-])C3=NC1=CC=CC=C41

> <INCHI_IDENTIFIER>
InChI=1S/C20H21ClN2O/c1-2-13-10-23(12-21)8-7-20-16-5-3-4-6-17(16)22-19(20)15(11-24)14(13)9-18(20)23/h2-6,11,14,18H,7-10,12H2,1H3/b13-2-/t14-,18-,20+,23?/m0/s1

> <INCHI_KEY>
LEDRRUMGOZWFIP-QDUONIBSSA-N

> <FORMULA>
C20H21ClN2O

> <MOLECULAR_WEIGHT>
340.85

> <EXACT_MASS>
340.134241

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.622220477284976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,11S,12E,17S)-14-(chloromethyl)-12-ethylidene-10-(oxidomethylidene)-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6,8-tetraen-14-ium

> <JCHEM_LOGP>
-0.47836837013841205

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.313377807896541

> <JCHEM_PKA_STRONGEST_BASIC>
1.1926650071822429

> <JCHEM_POLAR_SURFACE_AREA>
35.42

> <JCHEM_REFRACTIVITY>
121.73770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,11S,12E,17S)-14-(chloromethyl)-12-ethylidene-10-(oxidomethylidene)-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6,8-tetraen-14-ium

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.183   0.141   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.723   1.611   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.779   1.948   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.219   3.548   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.792   3.955   0.000  0.00  0.00           N+1
HETATM    6  C   UNK     0       2.147   5.354   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       3.036   6.612   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0       4.113   4.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.390   3.941   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.031   2.305   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.884   0.652   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.302  -0.010   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       7.397   1.078   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.936   1.036   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.742   2.348   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.009   3.703   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.469   3.744   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.663   2.432   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.385  -0.125   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.382  -1.665   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.047  -2.432   0.000  0.00  0.00           O-1
HETATM   22  C   UNK     0       1.884   0.660   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.623   1.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.566   2.691   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   24                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   18   24                                             
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   10                                                  
CONECT   19   11   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19    3   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   10    5                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₁ClN₂O

Average Mass

340.8500 Da

Monoisotopic Mass

340.13424 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C1\C[N+]2(CCl)CC[C@@]34[C@@H]2C[C@@H]1C(=C[O-])C3=NC1=CC=CC=C41

InChI Identifier

InChI=1S/C20H21ClN2O/c1-2-13-10-23(12-21)8-7-20-16-5-3-4-6-17(16)22-19(20)15(11-24)14(13)9-18(20)23/h2-6,11,14,18H,7-10,12H2,1H3/b13-2-/t14-,18-,20+,23?/m0/s1

InChI Key

LEDRRUMGOZWFIP-QDUONIBSSA-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
Tabernaemontana corymbosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Strychnos alkaloids

Sub Class

Not Available

Direct Parent

Strychnos alkaloids

Alternative Parents

Substituents

Strychnan skeleton
Stemmadenine-skeleton
3-alkylindole
Indolizidine
Indole or derivatives
Aralkylamine
Benzenoid
N-alkylpyrrolidine
Piperidine
Tetraalkylammonium salt
Quaternary ammonium salt
Pyrrolidine
Ketimine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Enolate
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Imine
Amine
Alkyl halide
Alkyl chloride
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

163191053

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,11s,12e,17s)-14-(chloromethyl)-12-ethylidene-10-(oxidomethylidene)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraen-14-ium (NP0190625)

MOL for NP0190625 ((1r,11s,12e,17s)-14-(chloromethyl)-12-ethylidene-10-(oxidomethylidene)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraen-14-ium)

3D MOL for NP0190625 ((1r,11s,12e,17s)-14-(chloromethyl)-12-ethylidene-10-(oxidomethylidene)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraen-14-ium)

3D SDF for NP0190625 ((1r,11s,12e,17s)-14-(chloromethyl)-12-ethylidene-10-(oxidomethylidene)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraen-14-ium)

3D-SDF for NP0190625 ((1r,11s,12e,17s)-14-(chloromethyl)-12-ethylidene-10-(oxidomethylidene)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraen-14-ium)

PDB for NP0190625 ((1r,11s,12e,17s)-14-(chloromethyl)-12-ethylidene-10-(oxidomethylidene)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraen-14-ium)

3D PDB for NP0190625 ((1r,11s,12e,17s)-14-(chloromethyl)-12-ethylidene-10-(oxidomethylidene)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraen-14-ium)

SMILES for NP0190625 ((1r,11s,12e,17s)-14-(chloromethyl)-12-ethylidene-10-(oxidomethylidene)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraen-14-ium)

INCHI for NP0190625 ((1r,11s,12e,17s)-14-(chloromethyl)-12-ethylidene-10-(oxidomethylidene)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraen-14-ium)

Structure for NP0190625 ((1r,11s,12e,17s)-14-(chloromethyl)-12-ethylidene-10-(oxidomethylidene)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraen-14-ium)

3D Structure for NP0190625 ((1r,11s,12e,17s)-14-(chloromethyl)-12-ethylidene-10-(oxidomethylidene)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,8-tetraen-14-ium)