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ScientificNameLabel
Methylecgonine
PHCD compound ID : 1960
Chemical Names :
Methylecgonine
Molecular Formula : C19H23N1O4
Molecular Weight : 329.162708
More Details :
Names & Synonyms: methyl (4R)-8-methyl-3-[(E)-3-phenylprop-2-enoyl]oxy-8-azabicyclo[3.2.1]octane-4-carboxylate , (4R)-8-methyl-3-[(E)-1-oxo-3-phenylprop-2-enoxy]-8-azabicyclo[3.2.1]octane-4-carboxylic acid methyl ester , (4R)-8-methyl-3-[(E)-3-phenylacryloyl]oxy-8-azabicyclo[3.2.1]octane-4-carboxylic acid methyl ester
Smiles: COC(=O)[C@H]1[C@H](OC(=O)/C=C/c2ccccc2)C[C@@H]2N([C@H]1CC2)C
InChi : InChI=1S/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/b11-8+/t14-,15+,16-,18-/m1/s1
InChi Key : InChIKey=MQIXMJWNEKUAOZ-LJZWYQAJSA-N
PubChem ID : 20054874
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 5 Ionization potential : 9.229195
Hydrogen bond donor count : 0 Electric dipole moment : 1.822
XLogP : 2.557 VDW volume : 319.549705
Molecular weight : 329.162708 HOMO-LUMO gap : 8.511000
Herb list :
Refrences & Litretures:
  
232.      Journal:'Zeitschrift fur Naturforschung C'      Year:'2003'      Volume:'58'      Page:'42'      DOI:''      Title:'Alkaloid Spectrum in Diploid and Tetraploid Hairy Root Cultures of Datura stramonium'
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