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（1S*，4'S*，5R*）-1-异丙基-5-甲氧基-2'，3-二甲基-4，6-二氧杂-2-氮杂-螺-[双环-[3.2.0]庚-2-烯-7，4'-异喹啉]-1'，3'（2'H，4'H）-二酮

(1S*,4'S*,5R*)-1-Isopropyl-5-meth-oxy-2',3-dimethyl-4,6-dioxa-2-aza-spiro-[bicyclo-[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'(2'H,4'H)-dione.

作者信息

Fun Hoong-Kun, Quah Ching Kheng, Huang Chengmei, Yu Haitao

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 May 1;67(Pt 5):o1271-2. doi: 10.1107/S1600536811015315. Epub 2011 Apr 29.

DOI:10.1107/S1600536811015315
PMID:21754556
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3089152/
Abstract

In the isoquinoline ring system of the title mol-ecule, C(18)H(20)N(2)O(5), the N-heterocyclic ring is in a half-boat conformation. The dioxa-2-aza-spiro ring is essentially planar, with a maximum deviation of 0.029 (1) Å, and makes a dihedral angle of 30.63 (5)° with the benzene ring. The mol-ecular structure is stabilized by a weak intra-molecular C-H⋯O hydrogen bond, which generates a S(6) ring motif. In the crystal, mol-ecules are linked via weak inter-molecular C-H⋯O hydrogen bonds into a three-dimensional supra-molecular network. Additional stabilization is provided by π-π stacking inter-actions between symmetry-related benzene rings with a centroid-centroid distance of 3.6507 (5) Å.

摘要

在标题分子C(18)H(20)N(2)O(5)的异喹啉环系中，N - 杂环呈半船式构象。二氧杂 - 2 - 氮杂螺环基本呈平面状，最大偏差为0.029 (1) Å，与苯环形成的二面角为30.63 (5)°。分子结构通过一个弱的分子内C - H⋯O氢键得以稳定，该氢键形成一个S(6)环模式。在晶体中，分子通过弱的分子间C - H⋯O氢键连接成三维超分子网络。对称相关苯环之间的π - π堆积相互作用提供了额外的稳定性，质心 - 质心距离为3.6507 (5) Å。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/24e6/3089152/62df9a3aa4ab/e-67-o1271-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/24e6/3089152/2d017ad40078/e-67-o1271-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/24e6/3089152/62df9a3aa4ab/e-67-o1271-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/24e6/3089152/2d017ad40078/e-67-o1271-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/24e6/3089152/62df9a3aa4ab/e-67-o1271-fig2.jpg

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Design, synthesis, and biological evaluation of isoquinoline-1,3,4-trione derivatives as potent caspase-3 inhibitors.异喹啉-1,3,4-三酮衍生物作为强效半胱天冬酶-3抑制剂的设计、合成及生物学评价
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