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3,6-Ditigloyloxytropane
PHCD compound ID : 1954
Chemical Names :
3,6-Ditigloyloxytropane
Molecular Formula : C18H27N1O4
Molecular Weight : 321.194008
More Details :
Names & Synonyms: [8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate , (E)-2-methyl-2-butenoic acid [8-methyl-6-[(E)-2-methyl-1-oxobut-2-enoxy]-8-azabicyclo[3.2.1]octan-3-yl] ester , (E)-2-methylbut-2-enoic acid [8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] ester
Smiles: C/C=C(/C(=O)O[C@@H]1C[C@H]2C[C@H]([C@@H](C1)N2C)OC(=O)/C(=C/C)/C)\C
InChi : InChI=1S/C18H27NO4/c1-6-11(3)17(20)22-14-8-13-9-16(15(10-14)19(13)5)23-18(21)12(4)7-2/h6-7,13-16H,8-10H2,1-5H3/b11-6+,12-7+/t13-,14+,15+,16+/m0/s1
InChi Key : InChIKey=MJJVORBCNQQRMU-RDHWLJRLSA-N
PubChem ID : 12960449
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 5 Ionization potential : 9.018981
Hydrogen bond donor count : 0 Electric dipole moment : 2.647
XLogP : 2.921 VDW volume : 330.783097
Molecular weight : 321.194008 HOMO-LUMO gap : 9.170000
Herb list :
Refrences & Litretures:
  
231.      Journal:'Fitoterapia'      Year:'2006'      Volume:'77'      Page:'179'      DOI:'10.1016/j.fitote.2006.01.002'      Title:'Alkaloid patterns in some varieties of Datura stramonium'
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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