NP-MRD: Showing NP-Card for (+)-corlumine (NP0030589)

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Record Information

Version

2.0

Created at

2021-06-19 21:54:25 UTC

Updated at

2021-06-29 23:58:39 UTC

NP-MRD ID

NP0030589

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-corlumine

Provided By

JEOL Database JEOL Logo

Description

Corlumine belongs to the class of organic compounds known as phthalide isoquinolines. These are organic compounds with a structure characterized by an isoquinoline moiety linked to phthalide. (+)-corlumine is found in Adlumia fungosa, Cocculus laurifolius, Corydalis esquirolii, Corydalis gortschakovii, Corydalis hsuchowensis, Corydalis nobilis, Corydalis omeiensis, Corydalis scouleri, Corydalis thyrsifolia, Fumaria bastardii, Fumaria bella, Fumaria officinalis, Fumaria parviflora and Fumaria vaillantii Loisl. . (+)-corlumine was first documented in 2004 (PMID: 15366062). Based on a literature review a small amount of articles have been published on Corlumine (PMID: 28985571) (PMID: 24080578) (PMID: 21740696).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123543D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192123543D          

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  9 10  1  0  0  0  0
  3  8  2  0  0  0  0
 25 26  1  0  0  0  0
  5  4  2  0  0  0  0
  4  3  1  0  0  0  0
  5 28  1  0  0  0  0
 16 14  1  0  0  0  0
 14 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
  6 11  1  0  0  0  0
 11 25  1  0  0  0  0
 16 17  2  0  0  0  0
 25 27  1  0  0  0  0
 17 18  1  0  0  0  0
 27 28  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 16  1  0  0  0  0
 21 20  2  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  3  2  1  0  0  0  0
  8  7  1  0  0  0  0
 20 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
  2  1  1  0  0  0  0
 14 15  2  0  0  0  0
 11 12  1  0  0  0  0
  7 33  1  0  0  0  0
  4 32  1  0  0  0  0
 11 37  1  1  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 12 38  1  6  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030589

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=C(C(=O)O[C@@]2([H])[C@@]2([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C3=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C23)C2=C1OC([H])([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m0/s1

> <INCHI_KEY>
SZDGAZFTAUFFQH-RBUKOAKNSA-N

> <FORMULA>
C21H21NO6

> <MOLECULAR_WEIGHT>
383.4

> <EXACT_MASS>
383.1368874

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.02555303996304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R)-10-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,5,11-trioxatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),7-trien-12-one

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.738381303666667

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.978377096359978

> <JCHEM_PKA_STRONGEST_BASIC>
6.7089772589713945

> <JCHEM_POLAR_SURFACE_AREA>
66.46000000000001

> <JCHEM_REFRACTIVITY>
100.6129

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R)-10-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5,11-trioxatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),7-trien-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
   -4.6250   -1.8857   -4.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -1.8890   -4.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -1.4163   -3.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -0.8991   -3.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915   -0.3753   -2.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -0.3622   -1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -0.8841   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -1.4425   -1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148   -1.9993   -1.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2225   -2.5646   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    0.1820   -0.2277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7570   -0.9963    0.5993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3008   -1.7443    1.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.7167    2.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096   -2.1959    3.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -1.0142    2.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -0.5898    1.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    0.0875    1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467    0.3487    3.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -0.0853    4.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196   -0.7612    4.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -1.0965    5.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -0.5543    6.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873    0.0898    5.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    1.1202   -0.7477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070    2.4510   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370    0.5629   -1.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    0.2486   -3.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0090   -0.9682   -3.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -1.9284   -5.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803   -2.7795   -3.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583   -0.8930   -4.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684   -0.8492    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779   -1.7815    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053   -3.2113   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534   -3.1834   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    0.7436    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909   -1.7075   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    0.4187    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926    0.8783    3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -1.3681    6.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192    0.1787    6.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051    2.4525   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    2.8864   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    3.1278   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595   -0.3559   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    1.2420   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -0.4226   -3.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    1.1746   -3.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0
  9 10  1  0
  3  8  2  0
 25 26  1  0
  5  4  2  0
  4  3  1  0
  5 28  1  0
 16 14  1  0
 14 13  1  0
 12 13  1  0
 12 17  1  0
  6 11  1  0
 11 25  1  0
 16 17  2  0
 25 27  1  0
 17 18  1  0
 27 28  1  0
 18 19  2  0
 19 20  1  0
 21 16  1  0
 21 20  2  0
  5  6  1  0
  8  9  1  0
  3  2  1  0
  8  7  1  0
 20 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
  2  1  1  0
 14 15  2  0
 11 12  1  0
  7 33  1  0
  4 32  1  0
 11 37  1  1
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 26 43  1  0
 26 44  1  0
 26 45  1  0
 12 38  1  6
 18 39  1  0
 19 40  1  0
 23 41  1  0
 23 42  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.625  -1.886  -4.302  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.206  -1.889  -4.393  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.512  -1.416  -3.309  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.255  -0.899  -3.648  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.392  -0.375  -2.675  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.791  -0.362  -1.331  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.056  -0.884  -0.997  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.905  -1.442  -1.964  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.115  -1.999  -1.641  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.223  -2.565  -0.337  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.126   0.182  -0.228  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.757  -0.996   0.599  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.301  -1.744   1.272  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.208  -1.717   2.632  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.010  -2.196   3.407  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.024  -1.014   2.934  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.611  -0.590   1.754  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.832   0.088   1.775  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.447   0.349   3.007  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.817  -0.085   4.163  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.620  -0.761   4.141  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.192  -1.097   5.381  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.249  -0.554   6.197  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.287   0.090   5.428  0.00  0.00           O+0
HETATM   25  N   UNK     0       1.160   1.120  -0.748  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.607   2.451  -1.003  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.837   0.563  -1.928  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.910   0.249  -3.106  0.00  0.00           C+0
HETATM   29  H   UNK     0      -5.009  -0.968  -3.843  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.020  -1.928  -5.322  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.980  -2.780  -3.781  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.958  -0.893  -4.695  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.368  -0.849   0.043  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.378  -1.782   0.412  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.105  -3.211  -0.328  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.353  -3.183  -0.088  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.515   0.744   0.469  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.291  -1.708  -0.042  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.305   0.419   0.854  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.393   0.878   3.058  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.697  -1.368   6.779  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.819   0.179   6.889  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.205   2.453  -1.738  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.224   2.886  -0.074  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.392   3.128  -1.360  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.360  -0.356  -1.633  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.632   1.242  -2.260  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.431  -0.423  -3.799  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.682   1.175  -3.648  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1                                                       
CONECT    3    8    4    2                                                  
CONECT    4    5    3   32                                                  
CONECT    5    4   28    6                                                  
CONECT    6    7   11    5                                                  
CONECT    7    6    8   33                                                  
CONECT    8    3    9    7                                                  
CONECT    9   10    8                                                       
CONECT   10    9   34   35   36                                             
CONECT   11    6   25   12   37                                             
CONECT   12   13   17   11   38                                             
CONECT   13   14   12                                                       
CONECT   14   16   13   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19   39                                                  
CONECT   19   18   20   40                                                  
CONECT   20   19   21   24                                                  
CONECT   21   16   20   22                                                  
CONECT   22   23   21                                                       
CONECT   23   24   22   41   42                                             
CONECT   24   20   23                                                       
CONECT   25   26   11   27                                                  
CONECT   26   25   43   44   45                                             
CONECT   27   25   28   46   47                                             
CONECT   28    5   27   48   49                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    4                                                            
CONECT   33    7                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   23                                                            
CONECT   42   23                                                            
CONECT   43   26                                                            
CONECT   44   26                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   28                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

RDKit          3D

49 53  0  0  0  0  0  0  0  0999 V2000
   -4.6250   -1.8857   -4.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -1.8890   -4.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -1.4163   -3.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -0.8991   -3.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915   -0.3753   -2.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -0.3622   -1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -0.8841   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -1.4425   -1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148   -1.9993   -1.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2225   -2.5646   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    0.1820   -0.2277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7570   -0.9963    0.5993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3008   -1.7443    1.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.7167    2.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096   -2.1959    3.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -1.0142    2.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -0.5898    1.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    0.0875    1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467    0.3487    3.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -0.0853    4.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196   -0.7612    4.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -1.0965    5.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -0.5543    6.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873    0.0898    5.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    1.1202   -0.7477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070    2.4510   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370    0.5629   -1.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    0.2486   -3.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0090   -0.9682   -3.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -1.9284   -5.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803   -2.7795   -3.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583   -0.8930   -4.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684   -0.8492    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779   -1.7815    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053   -3.2113   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534   -3.1834   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    0.7436    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909   -1.7075   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    0.4187    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926    0.8783    3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -1.3681    6.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192    0.1787    6.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051    2.4525   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    2.8864   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    3.1278   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595   -0.3559   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    1.2420   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -0.4226   -3.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    1.1746   -3.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0
  9 10  1  0
  3  8  2  0
 25 26  1  0
  5  4  2  0
  4  3  1  0
  5 28  1  0
 16 14  1  0
 14 13  1  0
 12 13  1  0
 12 17  1  0
  6 11  1  0
 11 25  1  0
 16 17  2  0
 25 27  1  0
 17 18  1  0
 27 28  1  0
 18 19  2  0
 19 20  1  0
 21 16  1  0
 21 20  2  0
  5  6  1  0
  8  9  1  0
  3  2  1  0
  8  7  1  0
 20 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
  2  1  1  0
 14 15  2  0
 11 12  1  0
  7 33  1  0
  4 32  1  0
 11 37  1  1
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 26 43  1  0
 26 44  1  0
 26 45  1  0
 12 38  1  6
 18 39  1  0
 19 40  1  0
 23 41  1  0
 23 42  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₁NO₆

Average Mass

383.4000 Da

Monoisotopic Mass

383.13689 Da

IUPAC Name

(10R)-10-[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,5,11-trioxatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),7-trien-12-one

Traditional Name

(10R)-10-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5,11-trioxatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),7-trien-12-one

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C2=C(C(=O)O[C@@]2([H])[C@@]2([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C3=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C23)C2=C1OC([H])([H])O2

InChI Identifier

InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m0/s1

InChI Key

SZDGAZFTAUFFQH-RBUKOAKNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Adlumia fungosa	Plant	KNApSAcK
Cocculus laurifolius	LOTUS Database	35616633
Corydalis esquirolii	Plant	KNApSAcK
Corydalis gortschakovii	Plant	KNApSAcK
Corydalis hsuchowensis	Plant	KNApSAcK
Corydalis nobilis	Plant	KNApSAcK
Corydalis omeiensis	Plant	KNApSAcK
Corydalis scouleri	LOTUS Database	35616633
Corydalis thyrsifolia	Plant	KNApSAcK
Fumaria bastardii	Plant	KNApSAcK
Fumaria bella	Plant	KNApSAcK
Fumaria officinalis	JEOL database	Seger, C., et al, Magn. Reson. Chem. 42, 882 (2004)
Fumaria parviflora	LOTUS Database	35616633
Fumaria vaillantii Loisl.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phthalide isoquinolines. These are organic compounds with a structure characterized by an isoquinoline moiety linked to phthalide.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Phthalide isoquinolines

Sub Class

Not Available

Direct Parent

Phthalide isoquinolines

Alternative Parents

Substituents

Phthalide isoquinoline
Isobenzofuranone
Benzofuranone
Tetrahydroisoquinoline
Phthalide
Benzodioxole
Isocoumaran
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Amino acid or derivatives
Carboxylic acid ester
Lactone
Tertiary aliphatic amine
Tertiary amine
Acetal
Carboxylic acid derivative
Oxacycle
Ether
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.22	ALOGPS
logP	2.74	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.98	ChemAxon
pKa (Strongest Basic)	6.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.61 m³·mol⁻¹	ChemAxon
Polarizability	40.03 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

4475211

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5316069

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen QB, Aisa HA: Alkaloid constituents from Viola tianschanica. Phytochemistry. 2017 Dec;144:233-242. doi: 10.1016/j.phytochem.2017.09.011. Epub 2017 Oct 3. [PubMed:28985571 ]
Mishra R, Joshi BD, Srivastava A, Tandon P, Jain S: Quantum chemical and experimental studies on the structure and vibrational spectra of an alkaloid--Corlumine. Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jan 24;118:470-80. doi: 10.1016/j.saa.2013.09.015. Epub 2013 Sep 12. [PubMed:24080578 ]
Castaing N, Benali L, Ducint D, Molimard M, Gromb S, Titier K: Suicide with cisatracurium and thiopental: forensic and analytical aspects. J Anal Toxicol. 2011 Jul;35(6):375-80. doi: 10.1093/anatox/35.6.375. [PubMed:21740696 ]
Seger C, Sturm S, Strasser EM, Ellmerer E, Stuppner H: 1H and 13C NMR signal assignment of benzylisoquinoline alkaloids from Fumaria officinalis L. (Papaveraceae). Magn Reson Chem. 2004 Oct;42(10):882-6. doi: 10.1002/mrc.1417. [PubMed:15366062 ]
Seger, C., et al. (2004). Seger, C., et al, Magn. Reson. Chem. 42, 882 (2004). Mag. Reson. Chem..

Showing NP-Card for (+)-corlumine (NP0030589)

MOL for NP0030589 ((+)-corlumine)

3D MOL for NP0030589 ((+)-corlumine)

3D SDF for NP0030589 ((+)-corlumine)

3D-SDF for NP0030589 ((+)-corlumine)

PDB for NP0030589 ((+)-corlumine)

3D PDB for NP0030589 ((+)-corlumine)

SMILES for NP0030589 ((+)-corlumine)

INCHI for NP0030589 ((+)-corlumine)

Structure for NP0030589 ((+)-corlumine)

3D Structure for NP0030589 ((+)-corlumine)