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ScientificNameLabel
6beta-Hyoscyamine
PHCD compound ID : 5690
Chemical Names :
6beta-Hyoscyamine
Molecular Formula : C17H23N1O3
Molecular Weight : 289.167794
More Details :
Names & Synonyms: [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenyl-propanoate , (2S)-3-hydroxy-2-phenylpropanoic acid [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester , [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate , [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate , [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-oxidanyl-2-phenyl-propanoate , (2S)-3-hydroxy-2-phenyl-propionic acid [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester
Smiles: OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C
InChi : InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m1/s1
InChi Key : InChIKey=RKUNBYITZUJHSG-QKPAOTATSA-N
PubChem ID : 154417
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 4 Ionization potential : 9.032282
Hydrogen bond donor count : 1 Electric dipole moment : 2.845
XLogP : 1.632 VDW volume : 281.440427
Molecular weight : 289.167794 HOMO-LUMO gap : 9.071000
Herb list :
Refrences & Litretures:
  
963.      Journal:'Electrophoresis'      Year:'2008'      Volume:'29'      Page:'2112'      DOI:'10.1002/elps.200700468'      Title:'Characterization of Atropa belladonna L. compounds by capillary electrophoresis-electrospray onization-time of flight-mass spectrometry and capillary electrophoresis-electrospray ionization-ion trap-mass spectrometry'
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