Configuration, Conformation and Crystal Structure for Taibaihenryiin C

Abstract

Abstract: Relative configuration, conformation and crystal structure for Taibaihenryiin C(1) isolated from Isodon henryi was elucidated on the basis of the single-crystal X-ray diffraction analysis. The X-ray crystal structure showed that the hydroxyl at C-3 and the acetoxyl at C-11 were in the β-orientations, respectively, and ring A is in a chair conformation, rings B and C approximate in the boat conformations, ring D approximates an envelope conformation in compound 1, respectively. A bigger tensile force existing in ring D suggests that this compound is a potential bioactive diterpenoid. The crystal of compound 1 is in orthorhombic crystal system, space group P2₁2₁2₁, accurate lattice constants: a=0.616 2(1) nm, b=1.273 0(1) nm, and c=2.519 3(3) nm, Z=4. The molecules arrange in a screw structure along a axis in the crystal resulted from intermolecular hydrogen bonds through the hydrogen atom of the hydroxyl at C-3 to the oxygen atom of the acetoxyl at C-11.

Key words: Isodon henryi, Taibaihenryiin C, Diterpenoid, Crystal structure

CLC Number:

O621

TrendMD:

LI Bao-Lin, YU Kai-Bei, PAN Yuan-Jiang . Configuration, Conformation and Crystal Structure for Taibaihenryiin C[J]. Chem. J. Chinese Universities, 2002, 23(12): 2264.

References

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