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ScientificNameLabel
3-Tigloyloxy-6-hydroxytropane
PHCD compound ID : 1945
Chemical Names :
3-Tigloyloxy-6-hydroxytropane
Molecular Formula : C13H21N1O3
Molecular Weight : 239.152144
More Details :
Names & Synonyms: [(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate , (E)-2-methyl-2-butenoic acid [(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester , [(1S,5S)-8-methyl-6-oxidanyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate , (E)-2-methylbut-2-enoic acid [(1S,5S)-6-hydroxy-8-methyl-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)O)\C
InChi : InChI=1S/C13H21NO3/c1-4-8(2)13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h4,9-12,15H,5-7H2,1-3H3/b8-4+/t9-,10+,11+,12+/m1/s1
InChi Key : InChIKey=AABSYOQYJYBHOJ-LUGZIABASA-N
PubChem ID : 91749817
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 4 Ionization potential : 9.091800
Hydrogen bond donor count : 1 Electric dipole moment : 1.506
XLogP : 1.184 VDW volume : 240.785864
Molecular weight : 239.152144 HOMO-LUMO gap : 9.344000
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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