The crystal and molecular structure of grayanotoxin XVIII. A new minor diterpene from Leucothoe Grayana Max.

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概要

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• The molecular structure of grayanotoxin XVIII C<SUB>20</SUB>H<SUB>28</SUB>O<SUB>4</SUB>, has been determined by means of X-ray crystal analysis. The crystals are monoclinic, with two molecules in a unit cell with dimensions of <I>a</I>=9.592, <I>b</I>=11.414, <I>c</I>=8.180 Å, and β=93.21°; the space group is P2<SUB>1</SUB>. 1484 unique intensity data were collected on a four-circle diffractometer with Ni-filtered Cu <I>K</I>α radiation. The structure was solved by the Monte Carlo direct method, using the 20 strongest reflections as the starting set; the 25th random-phase set led to the correct solution. The <I>R</I> value reached 4.6% by block-diagonal least-squares refinements. The structure thus obtained corresponds to 3-dehydrograyanotoxin VII. The C-ring takes a boat conformation. The force-field calculations suggest that this energy loss is probably compensated for by the stabilization of the B-ring conformation. The crystal consists of hydrogen-bonded molecular layers parallel to the (100) plane.

著者

• Matsuura Yoshiki

  Institute For Protein Research Osaka University

• Gasa Shinsei

  Department Of Chemistry Sapporo Medical University

• Matsumoto Takeshi

  Department Of Biology Faculty Of Science Kumamoto University

• FURUSAKI Akio

  Department of Chemistry, Faculty of Science, Hokkaido University

• Yasuoka Noritake

  Institute for Protein Research, Osaka University

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