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KMID : 0043320080310020259
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Archives of Pharmacal Research
2008 Volume.31 No. 2 p.259 ~ p.263
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Crystal Structure of Tuguaconitine, A Diterpene Alkaloid from Aconitum sibiricum
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Kang Chang-Kyun
Lee Soo-Jae
Kim Yang-Bae
Lee Hyeong-Kyu
Jeong Eun-Ju
Park Il-Yeong
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Abstract
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The three-dimensional structure of a natural product, tuguaconitine (C23H35NO7)from Aconitum sibiricum was determined by single crystal X-ray diffraction analysis. The compound was recrystallized from a methanol solution into orthorhombic crystal system, with a=18.093(4), b=12.075(11), c=9.824(4),Dm=1.35,Dx=1.354g/cm2 space group , and Z=4. The structure was solved by direct method and refined by least-squares procedure to the final R value of 0.046 for 1495 observed reflections with . Aconitines are diterpene alkaloid composed of six rings.In the molecule, two 6-membered rings have stable chair conformation, but other two 6-membered rings have unstable boat conformation because of their bonding strain and hydrogen bonds. Based on the three-dimensional structure of tuguaconitine, we suggest another 2D-diagram for the compound which is far better in imagination of the spatial shape of the molecule than the ordinary one.
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KEYWORD
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Tuguaconitine C23H35NO7, Aconitum sibiricum, Crystallography, Three-dimensional structure
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