NP-MRD: Showing NP-Card for methyl (1s,16s)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁶]heptadeca-2(6),3,13-triene-4-carboxylate (NP0312034)

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Record Information

Version

2.0

Created at

2022-09-11 08:27:53 UTC

Updated at

2022-09-11 08:27:53 UTC

NP-MRD ID

NP0312034

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1s,16s)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁶]heptadeca-2(6),3,13-triene-4-carboxylate

Description

Selaginoidine belongs to the class of organic compounds known as homoerythrinane alkaloids. These are erythrina alkaloids predominantly possessing a 6-5-7-6-membered indolobenzazepine skeleton or a derivative thereof. methyl (1s,16s)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁶]heptadeca-2(6),3,13-triene-4-carboxylate is found in Athrotaxis laxifolia. methyl (1s,16s)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁶]heptadeca-2(6),3,13-triene-4-carboxylate was first documented in 2005 (PMID: 15787501). Based on a literature review very few articles have been published on Selaginoidine (PMID: 17221972).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    4.5360    3.0296    2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354    2.1610    1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    0.8498    1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    0.3748    2.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065    0.0222    1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669    0.4394    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212   -0.6365    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048   -1.6558    0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424   -1.2056    1.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -3.0904    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065   -3.5531   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -2.9016   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -1.6611   -1.7475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -1.7045   -2.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593   -1.8066   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -0.7199   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030    0.0772    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    1.1058    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    1.7915   -0.2357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1770    2.4736   -0.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    3.8360   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370    0.8423   -1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -0.5818   -0.7998 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7300    2.8400    3.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4695    2.8163    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536    4.0823    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974    1.4216    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857   -3.0794    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -3.6350    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -4.6360   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -3.2295   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473   -2.6581   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -3.6354   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -2.6534   -3.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993   -0.8434   -3.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580   -1.4885   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492   -2.7718   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    0.0020    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224    1.8645    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    0.7663    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    2.5980    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    4.1250    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    4.1299   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    4.4502   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    0.9337   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634    1.1146   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  5  9  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  1  0
  7 23  1  0
 23 22  1  6
 22 19  1  0
 23 16  1  0
 23 13  1  0
  9  8  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 19 41  1  1
 18 39  1  0
 18 40  1  0
 17 38  1  0
 15 36  1  0
 15 37  1  0
 14 34  1  0
 14 35  1  0
 12 32  1  0
 12 33  1  0
 11 30  1  0
 11 31  1  0
 10 28  1  0
 10 29  1  0
  6 27  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 22 45  1  0
 22 46  1  0
M  END


  Mrv1652309112210272D          

 23 26  0  0  1  0            999 V2000
    6.4575    0.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    0.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -0.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    1.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443    1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    1.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    1.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349    0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    0.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401   -0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387    0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    1.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8424    2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.6552    0.0000 C   0  0  1  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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
  7 23  1  0  0  0  0
 23 13  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0312034

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1CC=C2CCN3CCCC4=C(C=C(O4)C(=O)OC)[C@]23C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO4/c1-21-13-6-5-12-7-9-19-8-3-4-15-14(18(12,19)11-13)10-16(23-15)17(20)22-2/h5,10,13H,3-4,6-9,11H2,1-2H3/t13-,18-/m0/s1

> <INCHI_KEY>
DAPYBMFGKSROPI-UGSOOPFHSA-N

> <FORMULA>
C18H23NO4

> <MOLECULAR_WEIGHT>
317.385

> <EXACT_MASS>
317.162708225

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.60678180837057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,16S)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0^{1,13}.0^{2,6}]heptadeca-2(6),3,13-triene-4-carboxylate

> <JCHEM_LOGP>
1.6973844339999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.865042538397867

> <JCHEM_POLAR_SURFACE_AREA>
51.91

> <JCHEM_REFRACTIVITY>
87.75290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,16S)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0^{1,13}.0^{2,6}]heptadeca-2(6),3,13-triene-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      12.054   0.601   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.733   1.393   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.387   0.645   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.362  -0.895   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.253   1.548   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.649   0.833   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.638   1.995   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.429   3.315   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.305   3.193   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.853   2.718   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.905   1.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.813  -0.028   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.190   0.039   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.367  -1.263   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.875  -0.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.775   0.653   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.566   1.607   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.787   3.131   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.218   3.701   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.439   5.225   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.230   6.179   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.427   2.747   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.205   1.223   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    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   16    7   13                                             
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₃NO₄

Average Mass

317.3850 Da

Monoisotopic Mass

317.16271 Da

IUPAC Name

methyl (1S,16S)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0^{1,13}.0^{2,6}]heptadeca-2(6),3,13-triene-4-carboxylate

Traditional Name

methyl (1S,16S)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0^{1,13}.0^{2,6}]heptadeca-2(6),3,13-triene-4-carboxylate

CAS Registry Number

Not Available

SMILES

CO[C@H]1CC=C2CCN3CCCC4=C(C=C(O4)C(=O)OC)[C@]23C1

InChI Identifier

InChI=1S/C18H23NO4/c1-21-13-6-5-12-7-9-19-8-3-4-15-14(18(12,19)11-13)10-16(23-15)17(20)22-2/h5,10,13H,3-4,6-9,11H2,1-2H3/t13-,18-/m0/s1

InChI Key

DAPYBMFGKSROPI-UGSOOPFHSA-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
Athrotaxis laxifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as homoerythrinane alkaloids. These are erythrina alkaloids predominantly possessing a 6-5-7-6-membered indolobenzazepine skeleton or a derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Erythrina alkaloids

Sub Class

Homoerythrinane alkaloids

Direct Parent

Homoerythrinane alkaloids

Alternative Parents

Substituents

Heteroaromatic homoerythrinane skeleton
Furoic acid ester
Indole or derivatives
Furoic acid or derivatives
Azepine
Aralkylamine
N-alkylpyrrolidine
Furan
Heteroaromatic compound
Pyrrolidine
Methyl ester
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Amine
Organonitrogen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.7	ChemAxon
pKa (Strongest Basic)	8.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	87.75 m³·mol⁻¹	ChemAxon
Polarizability	34.61 Å³	ChemAxon
Number of Rings	4	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

10311103

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21724712

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rose MD, Cassidy MP, Rashatasakhon P, Padwa A: Acid-promoted cyclization reactions of tetrahydroindolinones. Model studies for possible application in a synthesis of selaginoidine. J Org Chem. 2007 Jan 19;72(2):538-49. doi: 10.1021/jo0619783. [PubMed:17221972 ]
Cassidy MP, Ozdemir AD, Padwa A: An aza-Wittig/pi-furan cyclization approach toward the homoerythrina alkaloid (+/-)-selaginoidine. Org Lett. 2005 Mar 31;7(7):1339-42. doi: 10.1021/ol0501323. [PubMed:15787501 ]
LOTUS database [Link]

Showing NP-Card for methyl (1s,16s)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁶]heptadeca-2(6),3,13-triene-4-carboxylate (NP0312034)

MOL for NP0312034 (methyl (1s,16s)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁶]heptadeca-2(6),3,13-triene-4-carboxylate)

3D MOL for NP0312034 (methyl (1s,16s)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁶]heptadeca-2(6),3,13-triene-4-carboxylate)

3D SDF for NP0312034 (methyl (1s,16s)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁶]heptadeca-2(6),3,13-triene-4-carboxylate)

3D-SDF for NP0312034 (methyl (1s,16s)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁶]heptadeca-2(6),3,13-triene-4-carboxylate)

PDB for NP0312034 (methyl (1s,16s)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁶]heptadeca-2(6),3,13-triene-4-carboxylate)

3D PDB for NP0312034 (methyl (1s,16s)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁶]heptadeca-2(6),3,13-triene-4-carboxylate)

SMILES for NP0312034 (methyl (1s,16s)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁶]heptadeca-2(6),3,13-triene-4-carboxylate)

INCHI for NP0312034 (methyl (1s,16s)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁶]heptadeca-2(6),3,13-triene-4-carboxylate)

Structure for NP0312034 (methyl (1s,16s)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁶]heptadeca-2(6),3,13-triene-4-carboxylate)

3D Structure for NP0312034 (methyl (1s,16s)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁶]heptadeca-2(6),3,13-triene-4-carboxylate)