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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-arylsulfonyl]amino]-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-arylsulfonyl]amino]-4-phenylbutyl]-3-isoquinolinecarboxamide. Hemihydrates: Compounds with Moderate Activity as Aspartyl Protease Inhibitors

机译：两个（3S，4aS，8aS）-N-（1，1-二甲基）十氢-2-[（（2R，3S）-2-羟基-芳基磺酰基]氨基] -4-苯基丁基] -3-异喹啉羧酰胺的晶体结构。半水合物：具有适度活性的化合物作为天冬氨酰蛋白酶抑制剂

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The crystal structures of two hemihydrates of (3S, 4aS, 8aS)-N-(1,1-dimethyl)decahydro-2-[(2R, 3S)-2-hydroxy-3-[[arylsulfonyl]amino]-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.
机译：（3S，4aS，8aS）-N-（1,1-二甲基）十氢-2-[（2R，3S）-2-羟基-3-[[芳磺酰基]氨基] -4-的两个半水合物的晶体结构苯基丁基] -3-异喹啉羧酰胺[芳基= 4-硝基苯基：[（1：X = 4-O2N）（2）中心点H2O];芳基＝ 4-溴苯基：[（1：X ＝ 4-Br）（2）中心点H 2 O]。据报道，由（2S，3S）-Boc-苯丙氨酸环氧化物制备的手性无水化合物在体外对恶性疟原虫表现出中等的抗疟活性。尽管在[（1：X = Br）（2）中心点H2O]中有两个独立的分子，尽管相似，但两种水合物的分子构象和主要的分子间相互作用是相似的，而[[1：X = 4-O2N）（2）中心点H2O]。两种结构的共同特征是每个水分子通过经典的氢键与四个1分子相连，形成[[（（1：X）（4）（H2O）]]单元，（X = 4-O2N或4-Br ）。由于[（1：X = 4-O2N）（2）中心点H2O]中的水分子处于特殊位置，并且[[1：X = 4-Br ）（2）中心点H2O]，前者具有对称结构。从两个结构中的每个水分子发出的是水和1的交替分子的四条链，它们链接成三维阵列。化合物[（1：X = 4-O2N）（2）H2O]在单斜空间群C2中结晶，a = 21.1431（9），b = 10.4886（6），c = 15.4597（9）埃，b = 111.145（ 3）度，Z =4。化合物[（1：X = 4-O2N）（2）H2O]在单斜空间群P21中结晶，其a = 11.0860（9），b = 28.559（2），c = 11.5220（ 10）埃，b = 117.585（3）度，Z = 4。

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