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首页> 外文期刊>Journal of chemical crystallography >Crystal Structures of Two (3S,4aS,8aS)-N-(1,1-dimethyl)decahydro-2-(2R, 3S)-2-hydroxy-arylsulfonylamino-4-phenylbutyl-3-isoquinolinecarboxamide. Hemihydrates: Compounds with Moderate Activity as Aspartyl Protease Inhibitors
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Crystal Structures of Two (3S,4aS,8aS)-N-(1,1-dimethyl)decahydro-2-(2R, 3S)-2-hydroxy-arylsulfonylamino-4-phenylbutyl-3-isoquinolinecarboxamide. Hemihydrates: Compounds with Moderate Activity as Aspartyl Protease Inhibitors

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摘要

The crystal structures of two hemihydrates of (3S, 4aS, 8aS)-N-(1,1-dimethyl)decahydro-2-(2R, 3S)-2-hydroxy-3-arylsulfonylamino-4-phenylbutyl-3-isoquinolinecarboxamides aryl = 4-nitrophenyl: (1: X = 4-O2N)(2)center dot H2O; and aryl = 4-bromophenyl: (1: X = 4-Br)(2)center dot H2O are reported. The chiral anhydrous compounds, prepared from (2S, 3S)-Boc-phenylalanine epoxide, have been reported to exhibit moderate antimalarial activity in vitro against Plasmodium falciparum. The molecular conformations and major intermolecular interactions of the two hydrates are similar, despite there being two independent, albeit similar, molecules in (1: X = Br)(2)center dot H2O compared to only one in (1: X = 4-O2N)(2)center dot H2O. A common feature of both structures is that each water molecule is linked to four molecules of 1 via classical hydrogen bonds to form (1: X)(4)(H2O) units, (X = 4-O2N or 4-Br). As a consequence of the water molecules in (1: X = 4-O2N)(2)center dot H2O being in special positions and the slight differences between molecules, A and B, in (1: X = 4-Br)(2)center dot H2O, the former has as a symmetrical struture. Emanating from each water molecule in both structures are four chains of alternating molecules of water and 1: these are linked into three dimensional arrays. Compound (1: X = 4-O2N)(2)H2O crystallizes in the monoclinic space group C2 with a = 21.1431(9), b = 10.4886(6), c = 15.4597(9) angstrom, b = 111.145(3)degrees and Z = 4. Compound (1: X = 4-O2N)(2)H2O crystallizes in the monoclinic space group P21 with a = 11.0860(9), b = 28.559(2), c = 11.5220(10) angstrom, b = 117.585(3)degrees and Z = 4.

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