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(-)-(5,7,8,9,10)-8-甲基-7- [(5)-3-甲基-2-氧代氧杂环戊-3-烯-5-基] -1-氮杂-6-氧杂三环-[8.3.0.0]十三烷-13-酮一水合物的晶体结构

Crystal structure of (-)-(5,7,8,9,10)-8-methyl-7-[(5)-3-methyl-2-oxooxolan-3-en-5-yl]-1-aza-6-oxatri-cyclo-[8.3.0.0]tridecan-13-one monohydrate.

作者信息

Oishi Takeshi, Yoritate Makoto, Sato Takaaki, Chida Noritaka

机构信息

School of Medicine, Keio University, Hiyoshi 4-1-1, Kohoku-ku, Yokohama 223-8521, Japan.

Department of Applied Chemistry, Faculty of Science and Technology, Keio University, Hiyoshi 3-14-1, Kohoku-ku, Yokohama 223-8522, Japan.

出版信息

Acta Crystallogr E Crystallogr Commun. 2018 Mar 27;74(Pt 4):555-558. doi: 10.1107/S2056989018004425. eCollection 2018 Apr 1.

Abstract

The title compound, CHNO·HO, is an epimer of the natural tetra-cyclic alkaloid isosaxorumamide which consists of a fused 5-7-5 tricyclic core and a di-hydro-furan-one substituent. The terminal di-hydro-furan ring is essentially planar with a maximum deviation of 0.0273 (14) Å from the mean plane and oxolane, azepane and pyrrolidine rings in the tricyclic ring system adopt twist, twist-chair and envelope forms, respectively. In the crystal, the amide and water mol-ecules are linked by O-H⋯O hydrogen bonds, forming a tape structure running along the axis direction. The tapes are further connected by C-H⋯O inter-actions into a three-dimensional architecture.

摘要

标题化合物CHNO·HO是天然四环生物碱异萨克酰胺的差向异构体,它由一个稠合的5-7-5三环核心和一个二氢呋喃酮取代基组成。末端的二氢呋喃环基本呈平面状,与平均平面的最大偏差为0.0273 (14) Å,三环体系中的氧杂环戊烷、氮杂环庚烷和吡咯烷环分别采用扭曲、扭船式和信封式构象。在晶体中,酰胺和水分子通过O-H⋯O氢键相连,形成沿轴方向延伸的带状结构。这些带通过C-H⋯O相互作用进一步连接成三维结构。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c2e9/5946988/534dd339b2b9/e-74-00555-fig1.jpg

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