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  • 1
    ISSN: 1572-8854
    Keywords: Folk Medicine ; Limonoid ; Antimalarial ; Immunomodulator
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of the natural product C29H38O9, an extract from a Cameroonian plant, has been determined by direct methods. Crystals are orthorhombic, P212121,a=24.571(4),b=16.398(3),c=13.778(4) Å,Z-8,D c=1.270 mg/m3. The final R-factor for 2892 reflections withI〉2σ(I) is 0.0531. The two molecules forming the asymmetric unit have very similar molecular geometry. each molecule comprising a nucleus of six fused rings B to G: where B=pyranyl, C=pyranyl, D=furanyl, E=cyclohexene, F=pyranyl, G=cyclohexyl. Ring B also has a furanyl side-group (ring A). The ring conformations in both molecules are: A (1/2-chair/envelope); B(envelope); C(envelope); D(1/2-chair); E(1/2-chair); F(envelope); G(chair). In the cyclohexene ring E the substitution pattern is 2-hydroxy 3-methyl 5-dimethyl. The two molecules in the asymmetric unit are linked by two OH...O hydrogen bonds to form the crystal structure.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 10 (1989), S. 975-981 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The potent neuromuscular blocker, gallamine, possesses three chemically equivalent, flexible side chains, the motion of which has been proposed as important in its mode of action on the acetylcholine receptor in vivo. The flexibility of the side chains has been investigated in the present initial study by a combination of quantum mechanics and molecular dynamics on the isolated, unsolvated molecule. Net atomic charges for the gallamine molecule have been calculated using the semiempirical program MOPAC for use in the molecular dynamics simulation. The flexibility of the side chains has been shown to correlate with the range of fluctuations in torsion angles observed in the crystal structure of gallamine.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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