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ScientificNameLabel
Beta-Thebaine-N-oxide
PHCD compound ID : 3565
Chemical Names :
Alpha-Thebaine-N-oxide , Beta-Thebaine-N-oxide
Molecular Formula : C19H21N1O4
Molecular Weight : 327.147058
More Details :
Names & Synonyms: (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-ium , (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-3-oxidanidyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-ium
Smiles: COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@+](CC3)([O-])C)ccc1OC
InChi : InChI=1S/C19H21NO4/c1-20(21)9-8-19-12-5-7-15(23-3)18(19)24-17-14(22-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+,20+/m1/s1
InChi Key : InChIKey=PMXUJDPQAVEYII-UOWJPWOOSA-N
PubChem ID : 15450568
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 8.470666
Hydrogen bond donor count : 0 Electric dipole moment : 6.627
XLogP : 0.583 VDW volume : 297.473247
Molecular weight : 327.147058 HOMO-LUMO gap : 8.132000
Herb list :
Refrences & Litretures:
  
501.      Journal:'Journal of Medicinal Plants'      Year:'2015'      Volume:'14'      Page:'6'      DOI:''      Title:'A Systematic Review on Main Chemical Constituents of Papaver bracteatum'
502.      Journal:'Journal of Ethnopharmacology'      Year:'1981'      Volume:'3'      Page:'21'      DOI:''      Title:'BIOLOGICAL ACTIVITY OF THE ALKALOIDS OF PAPAVER BRACTEATUM LINDL'
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