Study on the Bile Salt, Sodium Scymnol Sulfate, from Rhizoprionodon actuatus. II. The Structures of Scymnol, Anhydroscymnol and Sodium Scymnol Sulfate

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The crystal structures of anhydroscymnol (I) and scymnol (II), which were prepared from sodium scymnol sulfate (III) isolated from the bile of Rhizoprionodon acutus, have been determined by means of X-ray diffraction analyses. The crystals of I are orthorhombic, space group P2_12_12_1 with Z=4; unit-cell dimensions : a=13.562 (2), b=21.636 (2), c=8.735 (2) Å; II orthohombic, space group P2_12_12_1 with Z=4; unit-cell dimensions a=18.553 (2), b=19.887 (2), c=7.986(2) Å. Both structures, (24R, 25S)-(+)-24,26-epoxy-5β-cholestane-3α, 7α, 12α, 27-tetrol (I) and (24R)-(+)-5β-cholestane-3α, 7α, 12α, 24,26,27-hexol (II), were solved from diffractometric data by direct methods and refined by least-squares calculations to R=0.073 (I) and R=0.062 (II) (2044 (I) and 2250 (II) observed independent significant reflections (I>3σ(I)), respectively. All the hydroxyl groups of both compounds are involved in a hydrogen-bonding network. The structure of III was determined to be (24R, 25S)-(+)-3α, 7α, 12α, 24,26-pentahydroxy-5β-cholestan-27-yl sodium sulfate, based on the chemical data that alkaline degradation of III with aqueous potassium hydroxide gives only I.
社団法人日本薬学会の論文
1991-12-25