NP-MRD: Showing NP-Card for stemona-lactam M (NP0042545)

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Record Information

Version

2.0

Created at

2021-06-21 00:10:43 UTC

Updated at

2021-06-30 00:17:41 UTC

NP-MRD ID

NP0042545

Secondary Accession Numbers

None

Natural Product Identification

Common Name

stemona-lactam M

Provided By

JEOL Database JEOL Logo

Description

stemona-lactam M is found in Stemona tuberosa. stemona-lactam M was first documented in 2013 (Hitotsuyanagi, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102103D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212102103D          

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  2  1  1  0  0  0  0
 16 15  1  0  0  0  0
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  4  7  2  0  0  0  0
 14 15  1  0  0  0  0
  4  5  1  0  0  0  0
 11 10  1  0  0  0  0
  5  6  1  0  0  0  0
 29 14  1  0  0  0  0
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 10  9  1  0  0  0  0
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 30  3  1  0  0  0  0
 14 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
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  9  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0042545

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]2([H])[C@@]([H])(C(=O)O[C@]22C(=O)N(C([H])([H])C([H])([H])C([H])([H])\C([H])=C(OC([H])([H])[H])/[C@]1([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C2([H])[H])[C@@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H33NO7/c1-5-14-16(29-4)8-6-7-9-24-15(17-10-12(2)20(26)30-17)11-23(22(24)28)18(19(14)25)13(3)21(27)31-23/h8,12-15,17-19,25H,5-7,9-11H2,1-4H3/b16-8+/t12-,13-,14-,15-,17-,18-,19-,23-/m0/s1

> <INCHI_KEY>
GWFZUOAXYRUXPS-RYGWQOMYSA-N

> <FORMULA>
C23H33NO7

> <MOLECULAR_WEIGHT>
435.517

> <EXACT_MASS>
435.225702407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
45.710483406065784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,5S,6S,7R,8E,14S)-7-ethyl-6-hydroxy-8-methoxy-4-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-13-azatricyclo[11.2.1.0^{1,5}]hexadec-8-ene-3,16-dione

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.1721972656666664

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.412072492463679

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0559594917963855

> <JCHEM_POLAR_SURFACE_AREA>
102.37000000000002

> <JCHEM_REFRACTIVITY>
111.6468

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5S,6S,7R,8E,14S)-7-ethyl-6-hydroxy-8-methoxy-4-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-13-azatricyclo[11.2.1.0^{1,5}]hexadec-8-ene-3,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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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      -4.471   1.843  -1.108  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.673   0.568  -1.358  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.149   0.799  -1.495  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.422   1.536  -0.361  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.336   2.282  -0.834  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.705   3.645  -1.068  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.643   1.591   0.967  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.665   0.945   1.865  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.046   0.337   3.142  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.465  -1.072   2.973  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.530  -1.169   1.867  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.954  -1.524   0.597  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.092  -1.860   0.301  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.236  -1.460  -0.349  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.335  -0.816   0.514  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.918  -1.083   1.965  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.470  -0.015   2.928  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.978   0.142   2.860  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.295   0.741   4.216  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.710   0.445   4.673  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.251   0.082   5.078  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.273  -0.011   6.293  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.233  -0.384   4.294  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.574  -2.828  -0.602  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.787  -3.025  -1.930  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.019  -4.115  -2.423  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.838  -1.702  -2.636  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.411  -1.802  -4.091  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.054  -0.758  -1.706  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.396  -0.434  -2.156  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.175  -1.625  -2.218  0.00  0.00           O+0
HETATM   32  H   UNK     0      -4.294   2.576  -1.902  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.542   1.616  -1.095  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.221   2.309  -0.152  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.047   0.140  -2.297  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.900  -0.168  -0.584  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.112   1.546  -2.306  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.971   4.145  -0.131  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.531   3.718  -1.783  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.162   4.157  -1.494  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.963   2.237   1.527  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.354   1.739   2.180  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.269   0.194   1.358  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.280   1.011   3.543  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.829   0.279   3.908  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.983  -1.417   3.892  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.296  -1.762   2.782  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.328  -1.228   0.306  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.371   0.266   0.341  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.254  -2.079   2.282  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.975   0.948   2.753  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.303   0.779   2.031  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.463  -0.836   2.749  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.103   1.820   4.216  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.898   0.888   5.657  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.441   0.856   3.970  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.887  -0.633   4.764  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.894  -1.399  -2.615  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.416  -0.819  -4.571  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.105  -2.443  -4.647  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.582  -2.249  -4.202  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.597   0.193  -1.726  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.318  -0.130  -3.208  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.473  -1.850  -1.309  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1   35   36                                             
CONECT    3    2    4   30   37                                             
CONECT    4    7    5    3                                                  
CONECT    5    4    6                                                       
CONECT    6    5   38   39   40                                             
CONECT    7    4    8   41                                                  
CONECT    8    9    7   42   43                                             
CONECT    9   10    8   44   45                                             
CONECT   10   11    9   46   47                                             
CONECT   11   16   12   10                                                  
CONECT   12   13   11   14                                                  
CONECT   13   12                                                            
CONECT   14   15   29   12   24                                             
CONECT   15   16   14   48   49                                             
CONECT   16   11   50   17   15                                             
CONECT   17   51   18   16   23                                             
CONECT   18   19   17   52   53                                             
CONECT   19   21   18   20   54                                             
CONECT   20   19   55   56   57                                             
CONECT   21   23   19   22                                                  
CONECT   22   21                                                            
CONECT   23   21   17                                                       
CONECT   24   14   25                                                       
CONECT   25   24   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25   29   28   58                                             
CONECT   28   27   59   60   61                                             
CONECT   29   14   27   62   30                                             
CONECT   30    3   29   31   63                                             
CONECT   31   30   64                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

RDKit          3D

64 67  0  0  0  0  0  0  0  0999 V2000
   -4.4708    1.8435   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730    0.5681   -1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493    0.7986   -1.4951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4215    1.5357   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    2.2818   -0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051    3.6447   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431    1.5913    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    0.9446    1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    0.3374    3.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -1.0718    2.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -1.1695    1.8669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -1.5240    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924   -1.8603    0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358   -1.4599   -0.3485 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3347   -0.8159    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -1.0826    1.9653 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4704   -0.0153    2.9279 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9782    0.1424    2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951    0.7410    4.2159 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7104    0.4450    4.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513    0.0820    5.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -0.0112    6.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -0.3839    4.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744   -2.8284   -0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872   -3.0246   -1.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -4.1155   -2.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -1.7023   -2.6365 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4109   -1.8023   -4.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -0.7580   -1.7063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3957   -0.4335   -2.1559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1746   -1.6246   -2.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938    2.5765   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5418    1.6163   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    2.3085   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    0.1399   -2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004   -0.1681   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    1.5460   -2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    4.1453   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    3.7178   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    4.1572   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633    2.2368    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541    1.7388    2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2689    0.1936    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797    1.0107    3.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    0.2793    3.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   -1.4165    3.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   -1.7620    2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   -1.2280    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    0.2663    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -2.0788    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    0.9476    2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    0.7786    2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629   -0.8362    2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    1.8202    4.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    0.8883    5.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413    0.8557    3.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872   -0.6325    4.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -1.3985   -2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158   -0.8190   -4.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -2.4428   -4.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818   -2.2492   -4.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    0.1934   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -0.1299   -3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -1.8500   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 16  1  0
 23 21  1  0
 12 13  2  0
 21 19  1  0
 17 51  1  6
 19 18  1  0
  3  2  1  0
 18 17  1  0
 16 50  1  1
 16 17  1  0
  2  1  1  0
 16 15  1  0
 21 22  2  0
 12 11  1  0
 19 20  1  0
  4  7  2  0
 14 15  1  0
  4  5  1  0
 11 10  1  0
  5  6  1  0
 29 14  1  0
 17 23  1  0
  3  4  1  0
 10  9  1  0
 14 12  1  0
 30  3  1  0
 14 24  1  6
 24 25  1  0
 25 27  1  0
 27 29  1  0
  9  8  1  0
 29 62  1  1
  7  8  1  0
 25 26  2  0
 30 29  1  0
 27 28  1  0
 30 31  1  0
  3 37  1  6
 15 48  1  0
 15 49  1  0
 19 54  1  6
 18 52  1  0
 18 53  1  0
 10 46  1  0
 10 47  1  0
  9 44  1  0
  9 45  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 30 63  1  6
 31 64  1  0
  2 35  1  0
  2 36  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
 27 58  1  6
 28 59  1  0
 28 60  1  0
 28 61  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₃NO₇

Average Mass

435.5170 Da

Monoisotopic Mass

435.22570 Da

IUPAC Name

(1S,4S,5S,6S,7R,8E,14S)-7-ethyl-6-hydroxy-8-methoxy-4-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-13-azatricyclo[11.2.1.0^{1,5}]hexadec-8-ene-3,16-dione

Traditional Name

(1S,4S,5S,6S,7R,8E,14S)-7-ethyl-6-hydroxy-8-methoxy-4-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-13-azatricyclo[11.2.1.0^{1,5}]hexadec-8-ene-3,16-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]2([H])[C@@]([H])(C(=O)O[C@]22C(=O)N(C([H])([H])C([H])([H])C([H])([H])\C([H])=C(OC([H])([H])[H])/[C@]1([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C2([H])[H])[C@@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H33NO7/c1-5-14-16(29-4)8-6-7-9-24-15(17-10-12(2)20(26)30-17)11-23(22(24)28)18(19(14)25)13(3)21(27)31-23/h8,12-15,17-19,25H,5-7,9-11H2,1-4H3/b16-8+/t12-,13-,14-,15-,17-,18-,19-,23-/m0/s1

InChI Key

GWFZUOAXYRUXPS-RYGWQOMYSA-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
Stemona tuberosa	JEOL database	Hitotsuyanagi, Y., et al, Tetrahedron 69, 6297 (2013)

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	1.85	ALOGPS
logP	1.17	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	14.41	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	102.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	111.65 m³·mol⁻¹	ChemAxon
Polarizability	45.71 Å³	ChemAxon
Number of Rings	4	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

Hitotsuyanagi, Y., et al. (2013). Hitotsuyanagi, Y., et al, Tetrahedron 69, 6297 (2013). Tetrahedron.

Showing NP-Card for stemona-lactam M (NP0042545)

MOL for NP0042545 (stemona-lactam M)

3D MOL for NP0042545 (stemona-lactam M)

3D SDF for NP0042545 (stemona-lactam M)

3D-SDF for NP0042545 (stemona-lactam M)

PDB for NP0042545 (stemona-lactam M)

3D PDB for NP0042545 (stemona-lactam M)

SMILES for NP0042545 (stemona-lactam M)

INCHI for NP0042545 (stemona-lactam M)

Structure for NP0042545 (stemona-lactam M)

3D Structure for NP0042545 (stemona-lactam M)