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ScientificNameLabel
Belladonnine
PHCD compound ID : 5688
Chemical Names :
Belladonnine
Molecular Formula : C34H42N2O4
Molecular Weight : 542.314458
More Details :
Names & Synonyms: bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (1S,4S)-1-phenyltetralin-1,4-dicarboxylate , (1S,4S)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylic acid bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester , bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (1S,4S)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate , bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (1S,4S)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate , (1S,4S)-1-phenyltetralin-1,4-dicarboxylic acid bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester
Smiles: CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)[C@H]1CC[C@](c2c1cccc2)(C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1
InChi : InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3/t23-,24+,25-,26+,27-,28-,30-,34-/m0/s1
InChi Key : InChIKey=GERIGMSHTUAXSI-ZCBZKIJXSA-N
PubChem ID : 442995
Rotatable bond count : 7 Rule of five : 1
Hydrogen bond acceptor count : 6 Ionization potential : 8.872778
Hydrogen bond donor count : 0 Electric dipole moment : 3.402
XLogP : 5.073 VDW volume : 524.387483
Molecular weight : 542.314458 HOMO-LUMO gap : 9.036000
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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