NP-MRD: Showing NP-Card for (1r,9s,10s)-3-hydroxy-6-[(1r,9s,10s,12s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one (NP0301968)

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Record Information

Version

2.0

Created at

2022-09-10 15:14:15 UTC

Updated at

2022-09-10 15:14:16 UTC

NP-MRD ID

NP0301968

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,9s,10s)-3-hydroxy-6-[(1r,9s,10s,12s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one

Description

(1R,9S,10S)-3-hydroxy-6-[(1R,9S,10S,12S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]Heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]Heptadeca-2(7),3,5,11-tetraen-13-one belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. (1r,9s,10s)-3-hydroxy-6-[(1r,9s,10s,12s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one is found in Sinomenium acutum. Based on a literature review very few articles have been published on (1R,9S,10S)-3-hydroxy-6-[(1R,9S,10S,12S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]Heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]Heptadeca-2(7),3,5,11-tetraen-13-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102217142D          

 48 55  0  0  1  0            999 V2000
    3.6085   -3.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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 41 46  1  6
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 41 40  1  0
 40 38  2  0
 38 39  1  0
 38 35  1  0
 35 36  1  0
 36 37  1  0
 35 34  2  0
 17 29  1  0
 29 30  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 29 28  1  0
 28 26  1  0
 26 27  2  0
 26 23  1  0
 29 21  1  0
 32 20  1  0
 10 18  1  0
 34  9  1  0
 40  8  1  0
 44  6  1  0
 41  5  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 23 68  1  6
 22 66  1  0
 22 67  1  0
 21 65  1  1
 20 64  1  6
 19 62  1  0
 19 63  1  0
 16 61  1  0
 14 58  1  0
 14 59  1  0
 14 60  1  0
 11 57  1  0
  7 55  1  0
  7 56  1  0
  6 54  1  1
  5 53  1  1
  4 52  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 46 93  1  0
 46 94  1  0
 42 86  1  0
 42 87  1  0
 43 88  1  0
 43 89  1  0
 45 90  1  0
 45 91  1  0
 45 92  1  0
 39 85  1  0
 37 82  1  0
 37 83  1  0
 37 84  1  0
 34 81  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 28 72  1  0
 28 73  1  0
M  END


  Mrv1652309102217142D          

 48 55  0  0  1  0            999 V2000
    3.6085   -3.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -3.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -3.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -3.9128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1475   -2.9888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9715   -3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -3.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998   -2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -0.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804   -0.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393   -1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -2.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117   -2.7136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7947   -1.7896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1244   -2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727   -1.9306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7024   -2.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -2.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -0.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616   -0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133   -0.9686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5091   -0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229   -2.1594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688   -2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529   -3.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -4.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060   -4.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657   -5.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788   -4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -5.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -4.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459   -4.7337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0501   -4.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040   -4.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -3.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -3.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -5.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679   -4.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196   -4.9328    0.0000 O   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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  6  0  0  0
 17 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 32  1  1  0  0  0
 32 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
  8 40  1  0  0  0  0
 41 40  1  1  0  0  0
  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  6 44  1  1  0  0  0
 44 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
  3 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0301968

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@@H]2[C@@H]3CC4=C(C(O)=C(OC)C=C4C4=C5C[C@H]6[C@H]7C=C(OC)C(=O)C[C@@]7(CCN6C)C5=C(O)C(OC)=C4)[C@]2(CCN3C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H46N2O8/c1-39-9-7-37-17-27(41)29(45-3)15-23(37)25(39)11-21-19(13-31(47-5)35(43)33(21)37)20-14-32(48-6)36(44)34-22(20)12-26-24-16-30(46-4)28(42)18-38(24,34)8-10-40(26)2/h13-15,23-26,30,43-44H,7-12,16-18H2,1-6H3/t23-,24-,25+,26+,30+,37-,38-/m1/s1

> <INCHI_KEY>
UZLWWZCNSFTNBI-GYBBIUIHSA-N

> <FORMULA>
C38H46N2O8

> <MOLECULAR_WEIGHT>
658.792

> <EXACT_MASS>
658.325416449

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
71.00454510216673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,10S)-3-hydroxy-6-[(1R,9S,10S,12S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6,11-tetraen-13-one

> <JCHEM_LOGP>
2.6131210512052876

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.161058171338142

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.536382287906992

> <JCHEM_PKA_STRONGEST_BASIC>
8.760108073817035

> <JCHEM_POLAR_SURFACE_AREA>
118.0

> <JCHEM_REFRACTIVITY>
183.50449999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,10S)-3-hydroxy-6-[(1R,9S,10S,12S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6,11-tetraen-13-one

> <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       6.736  -6.777   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.333  -6.143   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.081  -7.041   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.689  -6.188   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.427  -7.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.275  -5.579   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.814  -5.654   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.848  -6.795   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.218  -6.091   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.293  -4.553   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.998  -3.719   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.074  -2.181   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.779  -1.346   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.855   0.192   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.443  -1.477   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.519   0.061   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.738  -2.311   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.673  -3.632   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.697  -4.990   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.235  -5.065   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.083  -3.341   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.832  -4.238   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.429  -3.604   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.178  -4.502   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.775  -3.867   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.277  -2.071   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.874  -1.437   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.528  -1.173   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.931  -1.808   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.417  -1.352   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.451  -2.493   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       9.376  -4.031   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      10.768  -4.689   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.512  -6.926   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.437  -8.464   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.731  -9.298   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.656 -10.836   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.067  -9.168   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.992 -10.706   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.773  -8.333   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.579  -8.836   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.094  -9.292   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.941  -8.152   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      -0.866  -6.613   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -2.258  -5.955   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.982  -9.471   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.233  -8.573   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.637  -9.208   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7   44                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   40                                                  
CONECT    9    8   10   34                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   29                                                  
CONECT   18   17   10   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   32                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   17   21   30                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   20   33                                                  
CONECT   33   32                                                            
CONECT   34    9   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    8   41                                                  
CONECT   41   40    5   42   46                                             
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43    6   45                                                  
CONECT   45   44                                                            
CONECT   46   41   47                                                       
CONECT   47   46    3   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₆N₂O₈

Average Mass

658.7920 Da

Monoisotopic Mass

658.32542 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@@H]2[C@@H]3CC4=C(C(O)=C(OC)C=C4C4=C5C[C@H]6[C@H]7C=C(OC)C(=O)C[C@@]7(CCN6C)C5=C(O)C(OC)=C4)[C@]2(CCN3C)CC1=O

InChI Identifier

InChI=1S/C38H46N2O8/c1-39-9-7-37-17-27(41)29(45-3)15-23(37)25(39)11-21-19(13-31(47-5)35(43)33(21)37)20-14-32(48-6)36(44)34-22(20)12-26-24-16-30(46-4)28(42)18-38(24,34)8-10-40(26)2/h13-15,23-26,30,43-44H,7-12,16-18H2,1-6H3/t23-,24-,25+,26+,30+,37-,38-/m1/s1

InChI Key

UZLWWZCNSFTNBI-GYBBIUIHSA-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
Sinomenium acutum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Morphinans

Sub Class

Not Available

Direct Parent

Morphinans

Alternative Parents

Substituents

Morphinan
Phenanthrene
Biphenol
Benzazocine
Isoquinolone
Tetralin
Anisole
Phenol ether
Cyclohexenone
Aralkylamine
Phenol
Alkyl aryl ether
Benzenoid
Piperidine
Ketone
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Amine
Organic nitrogen compound
Carbonyl group
Organic oxide
Organic oxygen compound
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

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

24770038

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,9s,10s)-3-hydroxy-6-[(1r,9s,10s,12s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one (NP0301968)

MOL for NP0301968 ((1r,9s,10s)-3-hydroxy-6-[(1r,9s,10s,12s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one)

3D MOL for NP0301968 ((1r,9s,10s)-3-hydroxy-6-[(1r,9s,10s,12s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one)

3D SDF for NP0301968 ((1r,9s,10s)-3-hydroxy-6-[(1r,9s,10s,12s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one)

3D-SDF for NP0301968 ((1r,9s,10s)-3-hydroxy-6-[(1r,9s,10s,12s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one)

PDB for NP0301968 ((1r,9s,10s)-3-hydroxy-6-[(1r,9s,10s,12s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one)

3D PDB for NP0301968 ((1r,9s,10s)-3-hydroxy-6-[(1r,9s,10s,12s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one)

SMILES for NP0301968 ((1r,9s,10s)-3-hydroxy-6-[(1r,9s,10s,12s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one)

INCHI for NP0301968 ((1r,9s,10s)-3-hydroxy-6-[(1r,9s,10s,12s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one)

Structure for NP0301968 ((1r,9s,10s)-3-hydroxy-6-[(1r,9s,10s,12s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one)

3D Structure for NP0301968 ((1r,9s,10s)-3-hydroxy-6-[(1r,9s,10s,12s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one)