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(S)-2-[(2R,3S)-2-铵基-3-羟基-3-(4-硝基苯基)丙酰胺基]-4-甲基戊酸单水合物

(S)-2-[(2R,3S)-2-Ammonio-3-hydr-oxy-3-(4-nitro-phen-yl)propanamido]-4-methyl-penta-noate monohydrate.

作者信息

Yang Kang-Hui, Li Xun, Gong Jian-Zhi, Fang Hao, Xu Wen-Fang

机构信息

Institute of Medicinal Chemistry, School of Pharmacy, Shandong University, Ji'nan 250012, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2008 Nov 26;64(Pt 12):o2447. doi: 10.1107/S1600536808039056.

Abstract

The structure of the title compound, C(15)H(21)N(3)O(6)·H(2)O, is of inter-est with respect to assumed anti-cancer activity. The title mol-ecules are linked through inter-molecular O-H⋯O hydrogen-bonded chains along the a axis. These chains are connected by inter-molecular N-H⋯O hydrogen bonds through the crystallographic screw axis along [010], forming layers, which are stabilized by other N-H⋯O bonds with water O atoms as acceptors and O-H⋯O bonds with water H atoms as donors. The H atoms of the protonated amino cation are also involved in inter-molecular N-H⋯O bonding inter-actions.

摘要

标题化合物C(15)H(21)N(3)O(6)·H(2)O的结构因其假定的抗癌活性而备受关注。标题分子通过沿a轴的分子间O-H⋯O氢键链相连。这些链通过沿[010]方向的晶体学螺旋轴由分子间N-H⋯O氢键连接,形成层状结构,该结构通过以水分子O原子为受体的其他N-H⋯O键以及以水分子H原子为供体的O-H⋯O键得以稳定。质子化氨基阳离子的H原子也参与分子间N-H⋯O键合相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7239/2960037/ad3bb3fa9af6/e-64-o2447-fig1.jpg

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