NP-MRD: Showing NP-Card for (1s)-1-{[5-({6-[(3,4-dimethoxyphenyl)methyl]-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl}oxy)-2,3,4-trimethoxyphenyl]methyl}-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline (NP0240799)

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Record Information

Version

2.0

Created at

2022-09-07 00:42:31 UTC

Updated at

2022-09-07 00:42:32 UTC

NP-MRD ID

NP0240799

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s)-1-{[5-({6-[(3,4-dimethoxyphenyl)methyl]-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl}oxy)-2,3,4-trimethoxyphenyl]methyl}-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline

Description

(1S)-1-{[5-({6-[(3,4-dimethoxyphenyl)methyl]-2H-[1,3]dioxolo[4,5-f]isoquinolin-4-yl}oxy)-2,3,4-trimethoxyphenyl]methyl}-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. (1s)-1-{[5-({6-[(3,4-dimethoxyphenyl)methyl]-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl}oxy)-2,3,4-trimethoxyphenyl]methyl}-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline is found in Isopyrum thalictroides. Based on a literature review very few articles have been published on (1S)-1-{[5-({6-[(3,4-dimethoxyphenyl)methyl]-2H-[1,3]dioxolo[4,5-f]isoquinolin-4-yl}oxy)-2,3,4-trimethoxyphenyl]methyl}-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202422D          

 53 59  0  0  1  0            999 V2000
   -3.0394   -3.1091    0.0000 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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 32 31  1  0
 31 30  2  0
 30 27  1  0
 27 28  1  0
 28 29  1  0
 27 24  2  0
 24 25  1  0
 25 26  1  0
 24 23  1  0
 23 22  2  0
 19 36  2  0
 36 37  1  0
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 36 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  2  0
 42 43  1  0
 43 44  1  0
 15 14  2  0
 14 13  1  0
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 48 47  1  0
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 12 11  1  0
 11 10  2  0
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  6 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 51  3  1  0
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 12 46  1  0
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 47 14  1  0
 22 21  1  0
 22 31  1  0
  1 54  1  0
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  1 56  1  0
  4 57  1  0
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  7 59  1  0
  7 60  1  0
 45 91  1  0
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 21 66  1  1
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 30 74  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 26 68  1  0
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 23 67  1  0
 38 82  1  0
 38 83  1  0
 38 84  1  0
 41 85  1  0
 41 86  1  0
 41 87  1  0
 44 88  1  0
 44 89  1  0
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 48 92  1  0
 48 93  1  0
 11 62  1  0
 10 61  1  0
 50 94  1  0
 53 95  1  0
 53 96  1  0
 53 97  1  0
M  END


  Mrv1652309072202422D          

 53 59  0  0  1  0            999 V2000
   -3.0394   -3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248   -2.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -3.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656   -3.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756   -2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -2.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.8508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5127   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574   -2.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8612   -5.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266   -4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -2.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720   -2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412   -3.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312   -2.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966   -2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758   -4.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -4.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1204   -5.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   -6.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9058   -6.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -7.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -5.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974   -5.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -5.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282   -4.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382   -5.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -3.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -2.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -2.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -1.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -0.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -0.9538    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 19 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 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
 17 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 15 45  2  0  0  0  0
 45 46  1  0  0  0  0
  8 46  2  0  0  0  0
 12 46  1  0  0  0  0
 14 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 13 49  1  0  0  0  0
  6 50  1  0  0  0  0
 50 51  2  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CC2=C3C=C(OC4=CC(C[C@@H]5N(C)CCC6=CC(OC)=C(OC)C=C56)=C(OC)C(OC)=C4OC)C4=C(OCO4)C3=CC=N2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C41H44N2O10/c1-43-14-12-24-18-33(46-4)34(47-5)20-27(24)30(43)17-25-19-35(39(49-7)41(50-8)37(25)48-6)53-36-21-28-26(38-40(36)52-22-51-38)11-13-42-29(28)15-23-9-10-31(44-2)32(16-23)45-3/h9-11,13,16,18-21,30H,12,14-15,17,22H2,1-8H3/t30-/m0/s1

> <INCHI_KEY>
AJJLNXPVHBPQJA-PMERELPUSA-N

> <FORMULA>
C41H44N2O10

> <MOLECULAR_WEIGHT>
724.807

> <EXACT_MASS>
724.299595625

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
78.28846749380132

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-{[5-({6-[(3,4-dimethoxyphenyl)methyl]-2H-[1,3]dioxolo[4,5-f]isoquinolin-4-yl}oxy)-2,3,4-trimethoxyphenyl]methyl}-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline

> <JCHEM_LOGP>
5.784768590999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.538987977535503

> <JCHEM_POLAR_SURFACE_AREA>
108.43000000000002

> <JCHEM_REFRACTIVITY>
197.80489999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-{[5-({6-[(3,4-dimethoxyphenyl)methyl]-2H-[1,3]dioxolo[4,5-f]isoquinolin-4-yl}oxy)-2,3,4-trimethoxyphenyl]methyl}-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.674  -5.804   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.946  -4.447   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.406  -4.398   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.595  -5.707   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.056  -5.659   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.328  -4.302   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.211  -4.254   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.939  -2.897   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.128  -1.588   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.856  -0.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.395  -0.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.207  -1.492   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.746  -1.444   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.557  -2.753   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.829  -4.110   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.640  -5.419   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.912  -6.776   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.724  -8.085   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.996  -9.442   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.807 -10.751   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.346 -10.703   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.074  -9.346   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.263  -8.037   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.991  -6.680   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.180  -5.371   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.908  -4.014   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.530  -6.632   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.258  -5.275   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.447  -3.966   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.341  -7.941   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.613  -9.298   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.425 -10.607   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.697 -11.964   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       9.158 -12.012   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.430 -13.369   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.456  -9.490   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.729 -10.847   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.189 -10.895   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.645  -8.181   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.106  -8.229   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.378  -9.586   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.373  -6.824   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.562  -5.515   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.023  -5.563   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.290  -4.158   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.479  -2.849   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.053  -2.386   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.166  -0.850   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.740  -0.268   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.139  -2.993   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.678  -3.041   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.490  -1.732   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.029  -1.780   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   50                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   46                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   46                                                  
CONECT   13   12   14   49                                                  
CONECT   14   13   15   47                                                  
CONECT   15   14   16   45                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   36                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   34                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   22   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   21   35                                                  
CONECT   35   34                                                            
CONECT   36   19   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   17   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   15   46                                                       
CONECT   46   45    8   12                                                  
CONECT   47   14   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   13                                                       
CONECT   50    6   51                                                       
CONECT   51   50    3   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₄N₂O₁₀

Average Mass

724.8070 Da

Monoisotopic Mass

724.29960 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC2=C3C=C(OC4=CC(C[C@@H]5N(C)CCC6=CC(OC)=C(OC)C=C56)=C(OC)C(OC)=C4OC)C4=C(OCO4)C3=CC=N2)C=C1OC

InChI Identifier

InChI=1S/C41H44N2O10/c1-43-14-12-24-18-33(46-4)34(47-5)20-27(24)30(43)17-25-19-35(39(49-7)41(50-8)37(25)48-6)53-36-21-28-26(38-40(36)52-22-51-38)11-13-42-29(28)15-23-9-10-31(44-2)32(16-23)45-3/h9-11,13,16,18-21,30H,12,14-15,17,22H2,1-8H3/t30-/m0/s1

InChI Key

AJJLNXPVHBPQJA-PMERELPUSA-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
Diaryl ether
Tetrahydroisoquinoline
Dimethoxybenzene
O-dimethoxybenzene
Benzodioxole
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Pyridine
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Acetal
Ether
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Amine
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8570566

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10395125

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s)-1-{[5-({6-[(3,4-dimethoxyphenyl)methyl]-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl}oxy)-2,3,4-trimethoxyphenyl]methyl}-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline (NP0240799)

MOL for NP0240799 ((1s)-1-{[5-({6-[(3,4-dimethoxyphenyl)methyl]-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl}oxy)-2,3,4-trimethoxyphenyl]methyl}-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline)

3D MOL for NP0240799 ((1s)-1-{[5-({6-[(3,4-dimethoxyphenyl)methyl]-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl}oxy)-2,3,4-trimethoxyphenyl]methyl}-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline)

3D SDF for NP0240799 ((1s)-1-{[5-({6-[(3,4-dimethoxyphenyl)methyl]-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl}oxy)-2,3,4-trimethoxyphenyl]methyl}-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline)

3D-SDF for NP0240799 ((1s)-1-{[5-({6-[(3,4-dimethoxyphenyl)methyl]-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl}oxy)-2,3,4-trimethoxyphenyl]methyl}-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline)

PDB for NP0240799 ((1s)-1-{[5-({6-[(3,4-dimethoxyphenyl)methyl]-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl}oxy)-2,3,4-trimethoxyphenyl]methyl}-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline)

3D PDB for NP0240799 ((1s)-1-{[5-({6-[(3,4-dimethoxyphenyl)methyl]-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl}oxy)-2,3,4-trimethoxyphenyl]methyl}-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline)

SMILES for NP0240799 ((1s)-1-{[5-({6-[(3,4-dimethoxyphenyl)methyl]-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl}oxy)-2,3,4-trimethoxyphenyl]methyl}-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline)

INCHI for NP0240799 ((1s)-1-{[5-({6-[(3,4-dimethoxyphenyl)methyl]-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl}oxy)-2,3,4-trimethoxyphenyl]methyl}-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline)

Structure for NP0240799 ((1s)-1-{[5-({6-[(3,4-dimethoxyphenyl)methyl]-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl}oxy)-2,3,4-trimethoxyphenyl]methyl}-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline)

3D Structure for NP0240799 ((1s)-1-{[5-({6-[(3,4-dimethoxyphenyl)methyl]-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl}oxy)-2,3,4-trimethoxyphenyl]methyl}-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline)