NP-MRD: Showing NP-Card for 2-{4-[(4,5-dimethoxy-2-{[(1r)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenyl)methyl]-2,3-dimethoxyphenyl}-2-[(1z)-6,7-dimethoxy-3,4-dihydro-2h-isoquinolin-1-ylidene]acetaldehyde (NP0291781)

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Record Information

Version

2.0

Created at

2022-09-09 22:59:55 UTC

Updated at

2022-09-09 22:59:55 UTC

NP-MRD ID

NP0291781

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{4-[(4,5-dimethoxy-2-{[(1r)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenyl)methyl]-2,3-dimethoxyphenyl}-2-[(1z)-6,7-dimethoxy-3,4-dihydro-2h-isoquinolin-1-ylidene]acetaldehyde

Description

2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-2-{4-[(4,5-dimethoxy-2-{[(1R)-5,6,7-trimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenyl)methyl]-2,3-dimethoxyphenyl}acetaldehyde belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. 2-{4-[(4,5-dimethoxy-2-{[(1r)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenyl)methyl]-2,3-dimethoxyphenyl}-2-[(1z)-6,7-dimethoxy-3,4-dihydro-2h-isoquinolin-1-ylidene]acetaldehyde is found in Isopyrum thalictroides. Based on a literature review very few articles have been published on 2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-2-{4-[(4,5-dimethoxy-2-{[(1R)-5,6,7-trimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenyl)methyl]-2,3-dimethoxyphenyl}acetaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200592D          

 56 61  0  0  1  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 27  1  0  0  0  0
 14 27  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  5 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
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 37 48  1  0  0  0  0
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 53 54  2  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
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  4 60  1  0
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  1 58  1  0
  1 59  1  0
M  END


  Mrv1652309102200592D          

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    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 27  1  0  0  0  0
 14 27  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  5 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  2  0  0  0  0
 37 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 36 51  1  0  0  0  0
 51 52  1  0  0  0  0
 34 53  1  0  0  0  0
 53 54  2  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291781

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C[C@H]2N(C)CCC3=C(OC)C(OC)=C(OC)C=C23)=C(CC2=CC=C(\C(C=O)=C3\NCCC4=CC(OC)=C(OC)C=C34)C(OC)=C2OC)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C44H52N2O10/c1-46-16-14-30-32(23-39(52-6)44(56-10)43(30)55-9)34(46)18-28-21-37(50-4)36(49-3)20-27(28)17-26-11-12-29(42(54-8)41(26)53-7)33(24-47)40-31-22-38(51-5)35(48-2)19-25(31)13-15-45-40/h11-12,19-24,34,45H,13-18H2,1-10H3/b40-33+/t34-/m1/s1

> <INCHI_KEY>
PMXIOUCPVGLKFT-SCKJORAYSA-N

> <FORMULA>
C44H52N2O10

> <MOLECULAR_WEIGHT>
768.904

> <EXACT_MASS>
768.362195882

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
82.8843642184046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-2-{4-[(4,5-dimethoxy-2-{[(1R)-5,6,7-trimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenyl)methyl]-2,3-dimethoxyphenyl}acetaldehyde

> <JCHEM_LOGP>
5.454238194666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.843454951859524

> <JCHEM_POLAR_SURFACE_AREA>
115.41000000000003

> <JCHEM_REFRACTIVITY>
217.0166999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(4,5-dimethoxy-2-{[(1R)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}phenyl)methyl]-2,3-dimethoxyphenyl}-2-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]acetaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.334  13.090   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   18   14                                                  
CONECT   28   10   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28    7   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34    5   35   53                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   51                                                  
CONECT   37   36   38   48                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   37   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   36   52                                                  
CONECT   52   51                                                            
CONECT   53   34   54                                                       
CONECT   54   53    3   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₅₂N₂O₁₀

Average Mass

768.9040 Da

Monoisotopic Mass

768.36220 Da

IUPAC Name

Traditional Name

2-{4-[(4,5-dimethoxy-2-{[(1R)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}phenyl)methyl]-2,3-dimethoxyphenyl}-2-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]acetaldehyde

CAS Registry Number

Not Available

SMILES

COC1=CC(C[C@H]2N(C)CCC3=C(OC)C(OC)=C(OC)C=C23)=C(CC2=CC=C(\C(C=O)=C3\NCCC4=CC(OC)=C(OC)C=C34)C(OC)=C2OC)C=C1OC

InChI Identifier

InChI=1S/C44H52N2O10/c1-46-16-14-30-32(23-39(52-6)44(56-10)43(30)55-9)34(46)18-28-21-37(50-4)36(49-3)20-27(28)17-26-11-12-29(42(54-8)41(26)53-7)33(24-47)40-31-22-38(51-5)35(48-2)19-25(31)13-15-45-40/h11-12,19-24,34,45H,13-18H2,1-10H3/b40-33+/t34-/m1/s1

InChI Key

PMXIOUCPVGLKFT-SCKJORAYSA-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
Isopyrum thalictroides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Diphenylmethane
O-dimethoxybenzene
Dimethoxybenzene
Tetrahydroisoquinoline
Phenylacetaldehyde
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Aralkylamine
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous amide
Tertiary aliphatic amine
Tertiary amine
Azacycle
Secondary amine
Ether
Enamine
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aldehyde
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	5.45	ChemAxon
pKa (Strongest Basic)	7.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	115.41 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	217.02 m³·mol⁻¹	ChemAxon
Polarizability	82.88 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163021594

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{4-[(4,5-dimethoxy-2-{[(1r)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenyl)methyl]-2,3-dimethoxyphenyl}-2-[(1z)-6,7-dimethoxy-3,4-dihydro-2h-isoquinolin-1-ylidene]acetaldehyde (NP0291781)

MOL for NP0291781 (2-{4-[(4,5-dimethoxy-2-{[(1r)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenyl)methyl]-2,3-dimethoxyphenyl}-2-[(1z)-6,7-dimethoxy-3,4-dihydro-2h-isoquinolin-1-ylidene]acetaldehyde)

3D MOL for NP0291781 (2-{4-[(4,5-dimethoxy-2-{[(1r)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenyl)methyl]-2,3-dimethoxyphenyl}-2-[(1z)-6,7-dimethoxy-3,4-dihydro-2h-isoquinolin-1-ylidene]acetaldehyde)

3D SDF for NP0291781 (2-{4-[(4,5-dimethoxy-2-{[(1r)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenyl)methyl]-2,3-dimethoxyphenyl}-2-[(1z)-6,7-dimethoxy-3,4-dihydro-2h-isoquinolin-1-ylidene]acetaldehyde)

3D-SDF for NP0291781 (2-{4-[(4,5-dimethoxy-2-{[(1r)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenyl)methyl]-2,3-dimethoxyphenyl}-2-[(1z)-6,7-dimethoxy-3,4-dihydro-2h-isoquinolin-1-ylidene]acetaldehyde)

PDB for NP0291781 (2-{4-[(4,5-dimethoxy-2-{[(1r)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenyl)methyl]-2,3-dimethoxyphenyl}-2-[(1z)-6,7-dimethoxy-3,4-dihydro-2h-isoquinolin-1-ylidene]acetaldehyde)

3D PDB for NP0291781 (2-{4-[(4,5-dimethoxy-2-{[(1r)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenyl)methyl]-2,3-dimethoxyphenyl}-2-[(1z)-6,7-dimethoxy-3,4-dihydro-2h-isoquinolin-1-ylidene]acetaldehyde)

SMILES for NP0291781 (2-{4-[(4,5-dimethoxy-2-{[(1r)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenyl)methyl]-2,3-dimethoxyphenyl}-2-[(1z)-6,7-dimethoxy-3,4-dihydro-2h-isoquinolin-1-ylidene]acetaldehyde)

INCHI for NP0291781 (2-{4-[(4,5-dimethoxy-2-{[(1r)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenyl)methyl]-2,3-dimethoxyphenyl}-2-[(1z)-6,7-dimethoxy-3,4-dihydro-2h-isoquinolin-1-ylidene]acetaldehyde)

Structure for NP0291781 (2-{4-[(4,5-dimethoxy-2-{[(1r)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenyl)methyl]-2,3-dimethoxyphenyl}-2-[(1z)-6,7-dimethoxy-3,4-dihydro-2h-isoquinolin-1-ylidene]acetaldehyde)

3D Structure for NP0291781 (2-{4-[(4,5-dimethoxy-2-{[(1r)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenyl)methyl]-2,3-dimethoxyphenyl}-2-[(1z)-6,7-dimethoxy-3,4-dihydro-2h-isoquinolin-1-ylidene]acetaldehyde)