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ScientificNameLabel
3-Tigloyloxytropane
PHCD compound ID : 1943
Chemical Names :
3alpha-Tigloyloxytropane , 3-Tigloyloxytropane
Molecular Formula : C13H21N1O2
Molecular Weight : 223.157229
More Details :
Names & Synonyms: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate , (E)-2-methyl-2-butenoic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester , (E)-2-methylbut-2-enoic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester
Smiles: C/C=C(/C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C)\C
InChi : InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4+/t10-,11+,12-
InChi Key : InChIKey=UVHGSMZRSVGWDJ-WJKWMCMVSA-N
PubChem ID : 12444363
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 8.988574
Hydrogen bond donor count : 0 Electric dipole moment : 1.304
XLogP : 2.214 VDW volume : 231.995638
Molecular weight : 223.157229 HOMO-LUMO gap : 9.167000
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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