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ScientificNameLabel
Fumaricine
PHCD compound ID : 3398
Chemical Names :
Fumaricine
Molecular Formula : C21H23N1O5
Molecular Weight : 369.157623
More Details :
Names & Synonyms: (1R,8'S)-6,7-dimethoxy-2-methyl-spiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol , (1R,8'S)-6,7-dimethoxy-2-methyl-8'-spiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]ol , (1R,8'S)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol
Smiles: COc1cc2c(cc1OC)CCN([C@@]12Cc2c([C@@H]1O)c1OCOc1cc2)C
InChi : InChI=1S/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3/t20-,21+/m0/s1
InChi Key : InChIKey=QDNMFIYGVRUVCE-LEWJYISDSA-N
PubChem ID : 442236
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 6 Ionization potential : 8.723152
Hydrogen bond donor count : 1 Electric dipole moment : 2.390
XLogP : 0.654 VDW volume : 327.318984
Molecular weight : 369.157623 HOMO-LUMO gap : 8.702000
Herb list :
Refrences & Litretures:
  
471.      Journal:'Phytochem. Anal'      Year:'1999'      Volume:'10'      Page:'6'      DOI:''      Title:'Alkaloids and Organic Acids Content of Eight Fumaria Species'
479.      Journal:'J. Yeast Fungal Res'      Year:'2013'      Volume:'4'      Page:'21'      DOI:'10.5897/JYFR2013.0108'      Title:'In vitro antifungal effects of Fumaria vaillantii Loisel. essential oil on Aspergillus flavus'
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