NP-MRD: Showing NP-Card for (1s,9s,10r)-4,5,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,13-tetraen-12-one (NP0328799)

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Record Information

Version

2.0

Created at

2022-09-12 12:35:56 UTC

Updated at

2022-09-12 12:35:56 UTC

NP-MRD ID

NP0328799

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,9s,10r)-4,5,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,13-tetraen-12-one

Description

(1S,9S,10R)-4,5,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]Heptadeca-2,4,6,13-tetraen-12-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. Based on a literature review very few articles have been published on (1S,9S,10R)-4,5,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]Heptadeca-2,4,6,13-tetraen-12-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122214352D          

 25 28  0  0  1  0            999 V2000
    3.9603    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319    1.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356    0.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756    0.9062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9559    0.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356   -0.6525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860   -1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -1.1661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0010   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -0.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909   -0.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842   -1.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    1.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608    0.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    0.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473    0.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4472   -0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    0.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061   -0.5991    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  1  0  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 21  1  0  0  0  0
  5 21  1  0  0  0  0
 10 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   -4.3303    2.8687   -2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610    2.6897   -1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473    1.5880   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366    1.3091   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    0.1394   -0.2085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2689   -1.1120   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935   -2.3618   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -2.2579    1.1967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -3.3948    1.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -1.0593    1.8879 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3019   -1.1448    2.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -0.4333    1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186   -0.3855    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    0.2556    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680    0.2617    0.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450    0.2678    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284    0.8728   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218    1.5012   -1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364    2.1690   -2.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.8138   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142    0.1747    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    0.1248    1.1125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0880   -0.1638    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967    0.7626   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8270    0.8177   -0.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160    3.8787   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407    2.1287   -3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1444    2.9078   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    1.9699   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -1.2024   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -0.9832   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -3.1667   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -2.7082   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -3.1040    3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -4.0898    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -3.9298    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -1.0809    2.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -2.2143    2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -0.7834    3.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -0.8766    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1504   -0.1709    1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919   -0.4007    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4295    1.2899    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    2.7122   -2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731    1.4952   -3.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    2.9562   -2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603    1.2851   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    1.0890    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542   -0.0944    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861   -1.2105    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24  3  1  0
 21  5  1  0
 22  5  1  0
 21 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  1
 11 38  1  0
 11 39  1  0
 13 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  1
 23 49  1  0
 23 50  1  0
M  END


  Mrv1652309122214352D          

 25 28  0  0  1  0            999 V2000
    3.9603    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319    1.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356    0.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756    0.9062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9559    0.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356   -0.6525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860   -1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -1.1661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0010   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -0.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909   -0.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842   -1.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    1.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608    0.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    0.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473    0.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4472   -0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    0.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061   -0.5991    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  1  0  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 21  1  0  0  0  0
  5 21  1  0  0  0  0
 10 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0328799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C[C@@]23CCN(C)[C@@H](CC4=CC(OC)=C(OC)C=C24)[C@@H]3CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO4/c1-21-6-5-20-11-19(25-4)16(22)9-14(20)15(21)7-12-8-17(23-2)18(24-3)10-13(12)20/h8,10-11,14-15H,5-7,9H2,1-4H3/t14-,15-,20-/m0/s1

> <INCHI_KEY>
LTXOYPDADNTKER-AVYPCKFXSA-N

> <FORMULA>
C20H25NO4

> <MOLECULAR_WEIGHT>
343.423

> <EXACT_MASS>
343.178358289

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.705917958879446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
1.7488785573333328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.6795747013735

> <JCHEM_PKA_STRONGEST_BASIC>
8.346387994917432

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
97.47969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       7.393   3.863   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.340   2.324   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.413   1.649   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.674   2.415   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.315   1.692   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.784   1.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.826   0.312   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.000  -1.218   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.347  -1.964   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.205  -2.177   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.735  -2.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.743  -1.230   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.106  -1.411   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.344  -0.496   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.756  -1.110   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.931  -2.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.170   1.035   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.408   1.950   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.820   1.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.758   1.649   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.520   0.733   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.262   0.152   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.568  -0.663   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.927   0.061   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.918  -1.118   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   21   22                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   12    5                                                  
CONECT   22   10    5   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23    3   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₅NO₄

Average Mass

343.4230 Da

Monoisotopic Mass

343.17836 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C[C@@]23CCN(C)[C@@H](CC4=CC(OC)=C(OC)C=C24)[C@@H]3CC1=O

InChI Identifier

InChI=1S/C20H25NO4/c1-21-6-5-20-11-19(25-4)16(22)9-14(20)15(21)7-12-8-17(23-2)18(24-3)10-13(12)20/h8,10-11,14-15H,5-7,9H2,1-4H3/t14-,15-,20-/m0/s1

InChI Key

LTXOYPDADNTKER-AVYPCKFXSA-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

Not Available

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

10202240

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11244820

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,9s,10r)-4,5,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,13-tetraen-12-one (NP0328799)

MOL for NP0328799 ((1s,9s,10r)-4,5,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,13-tetraen-12-one)

3D MOL for NP0328799 ((1s,9s,10r)-4,5,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,13-tetraen-12-one)

3D SDF for NP0328799 ((1s,9s,10r)-4,5,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,13-tetraen-12-one)

3D-SDF for NP0328799 ((1s,9s,10r)-4,5,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,13-tetraen-12-one)

PDB for NP0328799 ((1s,9s,10r)-4,5,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,13-tetraen-12-one)

3D PDB for NP0328799 ((1s,9s,10r)-4,5,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,13-tetraen-12-one)

SMILES for NP0328799 ((1s,9s,10r)-4,5,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,13-tetraen-12-one)

INCHI for NP0328799 ((1s,9s,10r)-4,5,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,13-tetraen-12-one)

Structure for NP0328799 ((1s,9s,10r)-4,5,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,13-tetraen-12-one)

3D Structure for NP0328799 ((1s,9s,10r)-4,5,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,13-tetraen-12-one)