NP-MRD: Showing NP-Card for 16beta,21beta-epoxy-vincadine (NP0041747)

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Record Information

Version

2.0

Created at

2021-06-20 23:35:18 UTC

Updated at

2021-06-30 00:16:26 UTC

NP-MRD ID

NP0041747

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16beta,21beta-epoxy-vincadine

Provided By

JEOL Database JEOL Logo

Description

16beta,21beta-epoxy-vincadine is found in Melodinus yunnanensis. 16beta,21beta-epoxy-vincadine was first documented in 2012 (Cai, X.-H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101353D          

 50 54  0  0  0  0            999 V2000
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    0.1185   -2.8939    3.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6299   -1.4640    3.1862 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9615   -1.2369    3.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -1.1610    3.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -1.2244    1.6801 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0287   -1.7028    1.0118 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.8377   -1.2741   -0.4116 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.4563    0.2035   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968    0.5079    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7328    0.3662   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101353D          

 50 54  0  0  0  0            999 V2000
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 10 11  2  0  0  0  0
  7  8  1  0  0  0  0
 26  3  1  0  0  0  0
 19 24  1  0  0  0  0
 24  3  1  0  0  0  0
  9  8  1  0  0  0  0
  3  2  1  6  0  0  0
 13 18  2  0  0  0  0
  2  1  1  0  0  0  0
 12 11  1  0  0  0  0
 19 25  1  0  0  0  0
 26 25  1  0  0  0  0
 18 17  1  0  0  0  0
 19 20  1  1  0  0  0
 10  9  1  0  0  0  0
 20 21  2  0  0  0  0
  7 26  1  0  0  0  0
 20 22  1  0  0  0  0
 10 18  1  0  0  0  0
 22 23  1  0  0  0  0
 11 19  1  0  0  0  0
 12 40  1  0  0  0  0
 17 44  1  0  0  0  0
 16 43  1  0  0  0  0
 15 42  1  0  0  0  0
 14 41  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
 26 50  1  6  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041747

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C(C([H])=C([H])C([H])=C2[H])C2=C1[C@@]1(O[C@@]3([H])N(C([H])([H])C([H])=C([H])[C@@]3(C([H])([H])C([H])([H])[H])C1([H])[H])C([H])([H])C2([H])[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O3/c1-3-20-10-6-11-23-12-9-15-14-7-4-5-8-16(14)22-17(15)21(13-20,19(24)25-2)26-18(20)23/h4-8,10,18,22H,3,9,11-13H2,1-2H3/t18-,20+,21-/m1/s1

> <INCHI_KEY>
DKJYFUMATVMRHB-HLAWJBBLSA-N

> <FORMULA>
C21H24N2O3

> <MOLECULAR_WEIGHT>
352.434

> <EXACT_MASS>
352.178692641

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.06143375432806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,17R,18R)-17-ethyl-19-oxa-3,13-diazapentacyclo[15.2.1.0^{2,10}.0^{4,9}.0^{13,18}]icosa-2(10),4(9),5,7,15-pentaene-1-carboxylate

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.522349744666666

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.811414664204424

> <JCHEM_PKA_STRONGEST_BASIC>
4.940093637779123

> <JCHEM_POLAR_SURFACE_AREA>
54.56

> <JCHEM_REFRACTIVITY>
100.0628

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,17R,18R)-17-ethyl-19-oxa-3,13-diazapentacyclo[15.2.1.0^{2,10}.0^{4,9}.0^{13,18}]icosa-2(10),4(9),5,7,15-pentaene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 54  0  0  0  0  0  0  0  0999 V2000
   -0.3160   -3.1421    4.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185   -2.8939    3.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -1.4640    3.1862 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9615   -1.2369    3.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -1.1610    3.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -1.2244    1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287   -1.7028    1.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -1.2741   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    0.0459   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    0.2035   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968    0.5079    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538    0.6353    0.7125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328    0.3662   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    0.3550   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165    0.0538   -2.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   -0.2218   -3.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   -0.2025   -2.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763    0.0947   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    0.6557    2.1833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4472    2.0858    2.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438    2.5697    2.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    2.7225    2.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    4.0569    3.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -0.3763    3.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    0.2567    1.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034   -1.1885    1.7266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7068   -4.1600    4.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -2.4493    5.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208   -3.0390    5.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367   -3.1066    2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -3.6260    3.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -1.1538    4.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517   -0.9947    3.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -0.2252    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -1.9048    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -1.2415   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037   -2.1030   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029    0.1160   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933    0.9240   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    0.9006    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8969    0.5742   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0969    0.0374   -2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855   -0.4519   -4.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -0.4172   -3.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    4.0609    4.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    4.6740    2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404    4.4765    3.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -0.8111    3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    0.0922    4.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -1.5799    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  2  0
 16 15  1  0
  7  6  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
 13 12  1  0
 15 14  2  0
 14 13  1  0
 10 11  2  0
  7  8  1  0
 26  3  1  0
 19 24  1  0
 24  3  1  0
  9  8  1  0
  3  2  1  6
 13 18  2  0
  2  1  1  0
 12 11  1  0
 19 25  1  0
 26 25  1  0
 18 17  1  0
 19 20  1  1
 10  9  1  0
 20 21  2  0
  7 26  1  0
 20 22  1  0
 10 18  1  0
 22 23  1  0
 11 19  1  0
 12 40  1  0
 17 44  1  0
 16 43  1  0
 15 42  1  0
 14 41  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
 26 50  1  6
 24 48  1  0
 24 49  1  0
  2 30  1  0
  2 31  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 23 45  1  0
 23 46  1  0
 23 47  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      -0.316  -3.142   4.886  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.119  -2.894   3.446  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.630  -1.464   3.186  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.962  -1.237   3.901  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.123  -1.161   3.209  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.245  -1.224   1.680  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.029  -1.703   1.012  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.838  -1.274  -0.412  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.045   0.046  -0.817  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.456   0.204  -0.429  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.997   0.508   0.844  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.354   0.635   0.713  0.00  0.00           N+0
HETATM   13  C   UNK     0      -2.733   0.366  -0.582  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.012   0.355  -1.153  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.117   0.054  -2.513  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.984  -0.222  -3.274  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.712  -0.203  -2.690  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.576   0.095  -1.318  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.261   0.656   2.183  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.447   2.086   2.720  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.544   2.570   2.994  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.745   2.723   2.890  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.633   4.057   3.381  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.501  -0.376   3.331  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.012   0.257   1.764  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.903  -1.188   1.727  0.00  0.00           C+0
HETATM   27  H   UNK     0      -0.707  -4.160   4.987  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.107  -2.449   5.189  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.521  -3.039   5.583  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.737  -3.107   2.791  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.892  -3.626   3.181  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.966  -1.154   4.983  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.052  -0.995   3.748  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.532  -0.225   1.328  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.066  -1.905   1.428  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.821  -1.242  -0.899  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.304  -2.103  -0.896  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.103   0.116  -1.911  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.593   0.924  -0.452  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.993   0.901   1.452  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.897   0.574  -0.564  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.097   0.037  -2.984  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.086  -0.452  -4.331  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.838  -0.417  -3.297  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.182   4.061   4.378  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.052   4.674   2.689  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.640   4.476   3.456  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.504  -0.811   3.241  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.435   0.092   4.321  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.023  -1.580   1.194  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1   30   31                                             
CONECT    3    4   26   24    2                                             
CONECT    4    3    5   32                                                  
CONECT    5    4    6   33                                                  
CONECT    6    7    5   34   35                                             
CONECT    7    6    8   26                                                  
CONECT    8    7    9   36   37                                             
CONECT    9    8   10   38   39                                             
CONECT   10   11    9   18                                                  
CONECT   11   10   12   19                                                  
CONECT   12   13   11   40                                                  
CONECT   13   12   14   18                                                  
CONECT   14   15   13   41                                                  
CONECT   15   16   14   42                                                  
CONECT   16   17   15   43                                                  
CONECT   17   16   18   44                                                  
CONECT   18   13   17   10                                                  
CONECT   19   24   25   20   11                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   45   46   47                                             
CONECT   24   19    3   48   49                                             
CONECT   25   19   26                                                       
CONECT   26    3   25    7   50                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    2                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   12                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   23                                                            
CONECT   46   23                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   24                                                            
CONECT   50   26                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

RDKit          3D

50 54  0  0  0  0  0  0  0  0999 V2000
   -0.3160   -3.1421    4.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185   -2.8939    3.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -1.4640    3.1862 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9615   -1.2369    3.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -1.1610    3.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -1.2244    1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287   -1.7028    1.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -1.2741   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    0.0459   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    0.2035   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968    0.5079    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538    0.6353    0.7125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328    0.3662   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    0.3550   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165    0.0538   -2.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   -0.2218   -3.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   -0.2025   -2.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763    0.0947   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    0.6557    2.1833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4472    2.0858    2.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438    2.5697    2.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    2.7225    2.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    4.0569    3.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -0.3763    3.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    0.2567    1.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034   -1.1885    1.7266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7068   -4.1600    4.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -2.4493    5.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208   -3.0390    5.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367   -3.1066    2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -3.6260    3.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -1.1538    4.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517   -0.9947    3.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -0.2252    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -1.9048    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -1.2415   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037   -2.1030   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029    0.1160   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933    0.9240   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    0.9006    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8969    0.5742   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0969    0.0374   -2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855   -0.4519   -4.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -0.4172   -3.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    4.0609    4.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    4.6740    2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404    4.4765    3.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -0.8111    3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    0.0922    4.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -1.5799    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  2  0
 16 15  1  0
  7  6  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
 13 12  1  0
 15 14  2  0
 14 13  1  0
 10 11  2  0
  7  8  1  0
 26  3  1  0
 19 24  1  0
 24  3  1  0
  9  8  1  0
  3  2  1  6
 13 18  2  0
  2  1  1  0
 12 11  1  0
 19 25  1  0
 26 25  1  0
 18 17  1  0
 19 20  1  1
 10  9  1  0
 20 21  2  0
  7 26  1  0
 20 22  1  0
 10 18  1  0
 22 23  1  0
 11 19  1  0
 12 40  1  0
 17 44  1  0
 16 43  1  0
 15 42  1  0
 14 41  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
 26 50  1  6
 24 48  1  0
 24 49  1  0
  2 30  1  0
  2 31  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄N₂O₃

Average Mass

352.4340 Da

Monoisotopic Mass

352.17869 Da

IUPAC Name

methyl (1R,17R,18R)-17-ethyl-19-oxa-3,13-diazapentacyclo[15.2.1.0^{2,10}.0^{4,9}.0^{13,18}]icosa-2(10),4(9),5,7,15-pentaene-1-carboxylate

Traditional Name

methyl (1R,17R,18R)-17-ethyl-19-oxa-3,13-diazapentacyclo[15.2.1.0^{2,10}.0^{4,9}.0^{13,18}]icosa-2(10),4(9),5,7,15-pentaene-1-carboxylate

CAS Registry Number

Not Available

SMILES

[H]N1C2=C(C([H])=C([H])C([H])=C2[H])C2=C1[C@@]1(O[C@@]3([H])N(C([H])([H])C([H])=C([H])[C@@]3(C([H])([H])C([H])([H])[H])C1([H])[H])C([H])([H])C2([H])[H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C21H24N2O3/c1-3-20-10-6-11-23-12-9-15-14-7-4-5-8-16(14)22-17(15)21(13-20,19(24)25-2)26-18(20)23/h4-8,10,18,22H,3,9,11-13H2,1-2H3/t18-,20+,21-/m1/s1

InChI Key

DKJYFUMATVMRHB-HLAWJBBLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Melodinus yunnanensis	JEOL database	Cai, X.-H., et al, Phytochem. 83, 116 (2012)

Chemical Taxonomy

Classification

Not classified

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	3.1	ALOGPS
logP	3.52	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	15.81	ChemAxon
pKa (Strongest Basic)	4.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.56 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.06 m³·mol⁻¹	ChemAxon
Polarizability	39.06 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

Not Available

References

General References

Cai, X.-H., et al. (2012). Cai, X.-H., et al, Phytochem. 83, 116 (2012). Phytochem..

Showing NP-Card for 16beta,21beta-epoxy-vincadine (NP0041747)

MOL for NP0041747 (16beta,21beta-epoxy-vincadine)

3D MOL for NP0041747 (16beta,21beta-epoxy-vincadine)

3D SDF for NP0041747 (16beta,21beta-epoxy-vincadine)

3D-SDF for NP0041747 (16beta,21beta-epoxy-vincadine)

PDB for NP0041747 (16beta,21beta-epoxy-vincadine)

3D PDB for NP0041747 (16beta,21beta-epoxy-vincadine)

SMILES for NP0041747 (16beta,21beta-epoxy-vincadine)

INCHI for NP0041747 (16beta,21beta-epoxy-vincadine)

Structure for NP0041747 (16beta,21beta-epoxy-vincadine)

3D Structure for NP0041747 (16beta,21beta-epoxy-vincadine)