NP-MRD: Showing NP-Card for methyl (4s,7s,8r,9s,10r,11r)-10-hydroxy-9-isopropyl-2,11-dimethyl-2-azatricyclo[5.3.1.0⁴,¹¹]undecane-8-carboxylate (NP0285777)

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Record Information

Version

2.0

Created at

2022-09-09 14:05:25 UTC

Updated at

2022-09-09 14:05:25 UTC

NP-MRD ID

NP0285777

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (4s,7s,8r,9s,10r,11r)-10-hydroxy-9-isopropyl-2,11-dimethyl-2-azatricyclo[5.3.1.0⁴,¹¹]undecane-8-carboxylate

Description

Mubironine C belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. methyl (4s,7s,8r,9s,10r,11r)-10-hydroxy-9-isopropyl-2,11-dimethyl-2-azatricyclo[5.3.1.0⁴,¹¹]undecane-8-carboxylate is found in Dendrobium nobile. methyl (4s,7s,8r,9s,10r,11r)-10-hydroxy-9-isopropyl-2,11-dimethyl-2-azatricyclo[5.3.1.0⁴,¹¹]undecane-8-carboxylate was first documented in 2018 (PMID: 29490142). Based on a literature review very few articles have been published on Mubironine C.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
    3.3070    3.5283    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    2.6704   -0.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    1.4623    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    1.0607    1.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    0.5980   -0.3765 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0305   -0.7620    0.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1316   -1.5566   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943   -2.9733   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   -0.9568   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -1.5264    0.0847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3152   -2.4729    1.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -0.6139    0.2421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7068   -1.1429   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   -2.0155    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    0.0556   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    1.1864   -0.4824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1995    2.0756    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091    2.0174    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301    1.3435   -0.5128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3721    0.4682   -0.8530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3676   -0.1083   -2.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    3.1665    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953    3.7510    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850    4.5011    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    0.5517   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213   -0.7718    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -1.6072   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -3.3621   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981   -3.0334    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -3.5896   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746   -1.5782   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217   -1.0296    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.0558   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -2.0890   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -3.3439    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795   -0.1285    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811   -1.8374    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197   -1.7733    1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813   -3.1008    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611    0.2386    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876   -0.1019   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    1.7403   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930    3.1034    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966    1.7617    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    1.5821    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    3.0801    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305    2.1044   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065    0.1860   -2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -1.2035   -2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701    0.3896   -2.8279 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
  3  5  1  0
  5 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 13  1  0
 13 14  1  0
 13 12  1  0
 12 10  1  0
 10 11  1  0
 10  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
 12 20  1  0
 20 21  1  6
  6  5  1  0
 20 19  1  0
 20 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  6
 19 47  1  6
 18 45  1  0
 18 46  1  0
 17 43  1  0
 17 44  1  0
 16 42  1  6
 15 40  1  0
 15 41  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 12 36  1  1
 10 34  1  6
 11 35  1  0
  6 26  1  1
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
M  END


  Mrv1652309092216052D          

 21 23  0  0  1  0            999 V2000
    4.5737    2.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484    1.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    0.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8804    0.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764    0.3514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6297   -0.4592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4084   -0.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618   -1.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.9973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1577   -1.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -0.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -1.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    0.5143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5569    1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977    0.6239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0724    0.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3942   -0.3840    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
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0285777

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H]1[C@@H]2CC[C@@H]3CN(C)C([C@H](O)[C@H]1C(C)C)[C@]23C

> <INCHI_IDENTIFIER>
InChI=1S/C17H29NO3/c1-9(2)12-13(16(20)21-5)11-7-6-10-8-18(4)15(14(12)19)17(10,11)3/h9-15,19H,6-8H2,1-5H3/t10-,11+,12+,13-,14-,15?,17+/m1/s1

> <INCHI_KEY>
UEGKUJBGMILHNI-ONSAINDLSA-N

> <FORMULA>
C17H29NO3

> <MOLECULAR_WEIGHT>
295.423

> <EXACT_MASS>
295.214743798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
33.05701756459573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (4S,7S,8R,9S,10R,11R)-10-hydroxy-2,11-dimethyl-9-(propan-2-yl)-2-azatricyclo[5.3.1.0^{4,11}]undecane-8-carboxylate

> <JCHEM_LOGP>
1.837442360666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.287539277114629

> <JCHEM_PKA_STRONGEST_BASIC>
9.907509289449882

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
81.35009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4S,7S,8R,9S,10R,11R)-10-hydroxy-9-isopropyl-2,11-dimethyl-2-azatricyclo[5.3.1.0^{4,11}]undecane-8-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       8.538   4.178   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.370   3.174   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.657   1.660   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.110   1.152   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.489   0.656   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.776  -0.857   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.229  -1.366   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.515  -2.879   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.396  -0.361   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.608  -1.862   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.894  -3.375   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.155  -1.353   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.980  -1.465   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.160  -2.769   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.385  -0.045   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.552   0.960   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.906   2.459   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.441   2.585   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.036   1.165   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.868   0.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.602  -0.717   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   19                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   20                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    5   20                                                  
CONECT   20   19   12   16   21                                             
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

View in JSmol

Synonyms

Value	Source
5-Deoxymubironine C	MeSH

Chemical Formula

C₁₇H₂₉NO₃

Average Mass

295.4230 Da

Monoisotopic Mass

295.21474 Da

IUPAC Name

methyl (4S,7S,8R,9S,10R,11R)-10-hydroxy-2,11-dimethyl-9-(propan-2-yl)-2-azatricyclo[5.3.1.0^{4,11}]undecane-8-carboxylate

Traditional Name

methyl (4S,7S,8R,9S,10R,11R)-10-hydroxy-9-isopropyl-2,11-dimethyl-2-azatricyclo[5.3.1.0^{4,11}]undecane-8-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H]1[C@@H]2CC[C@@H]3CN(C)C([C@H](O)[C@H]1C(C)C)[C@]23C

InChI Identifier

InChI=1S/C17H29NO3/c1-9(2)12-13(16(20)21-5)11-7-6-10-8-18(4)15(14(12)19)17(10,11)3/h9-15,19H,6-8H2,1-5H3/t10-,11+,12+,13-,14-,15?,17+/m1/s1

InChI Key

UEGKUJBGMILHNI-ONSAINDLSA-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
Dendrobium nobile	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Not Available

Direct Parent

Indoles and derivatives

Alternative Parents

Substituents

Indole or derivatives
N-alkylpyrrolidine
Methyl ester
Pyrrolidine
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.84	ChemAxon
pKa (Strongest Acidic)	14.29	ChemAxon
pKa (Strongest Basic)	9.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	81.35 m³·mol⁻¹	ChemAxon
Polarizability	33.06 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

101063873

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Williams BM, Trauner D: Azomethine Ylide Cycloaddition Approach toward Dendrobine: Synthesis of 5-Deoxymubironine C. J Org Chem. 2018 Mar 16;83(6):3061-3068. doi: 10.1021/acs.joc.8b00192. Epub 2018 Mar 6. [PubMed:29490142 ]
LOTUS database [Link]

Showing NP-Card for methyl (4s,7s,8r,9s,10r,11r)-10-hydroxy-9-isopropyl-2,11-dimethyl-2-azatricyclo[5.3.1.0⁴,¹¹]undecane-8-carboxylate (NP0285777)

MOL for NP0285777 (methyl (4s,7s,8r,9s,10r,11r)-10-hydroxy-9-isopropyl-2,11-dimethyl-2-azatricyclo[5.3.1.0⁴,¹¹]undecane-8-carboxylate)

3D MOL for NP0285777 (methyl (4s,7s,8r,9s,10r,11r)-10-hydroxy-9-isopropyl-2,11-dimethyl-2-azatricyclo[5.3.1.0⁴,¹¹]undecane-8-carboxylate)

3D SDF for NP0285777 (methyl (4s,7s,8r,9s,10r,11r)-10-hydroxy-9-isopropyl-2,11-dimethyl-2-azatricyclo[5.3.1.0⁴,¹¹]undecane-8-carboxylate)

3D-SDF for NP0285777 (methyl (4s,7s,8r,9s,10r,11r)-10-hydroxy-9-isopropyl-2,11-dimethyl-2-azatricyclo[5.3.1.0⁴,¹¹]undecane-8-carboxylate)

PDB for NP0285777 (methyl (4s,7s,8r,9s,10r,11r)-10-hydroxy-9-isopropyl-2,11-dimethyl-2-azatricyclo[5.3.1.0⁴,¹¹]undecane-8-carboxylate)

3D PDB for NP0285777 (methyl (4s,7s,8r,9s,10r,11r)-10-hydroxy-9-isopropyl-2,11-dimethyl-2-azatricyclo[5.3.1.0⁴,¹¹]undecane-8-carboxylate)

SMILES for NP0285777 (methyl (4s,7s,8r,9s,10r,11r)-10-hydroxy-9-isopropyl-2,11-dimethyl-2-azatricyclo[5.3.1.0⁴,¹¹]undecane-8-carboxylate)

INCHI for NP0285777 (methyl (4s,7s,8r,9s,10r,11r)-10-hydroxy-9-isopropyl-2,11-dimethyl-2-azatricyclo[5.3.1.0⁴,¹¹]undecane-8-carboxylate)

Structure for NP0285777 (methyl (4s,7s,8r,9s,10r,11r)-10-hydroxy-9-isopropyl-2,11-dimethyl-2-azatricyclo[5.3.1.0⁴,¹¹]undecane-8-carboxylate)

3D Structure for NP0285777 (methyl (4s,7s,8r,9s,10r,11r)-10-hydroxy-9-isopropyl-2,11-dimethyl-2-azatricyclo[5.3.1.0⁴,¹¹]undecane-8-carboxylate)