• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利：CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验

6-(4-氟苯基)-4-羟基-2-氧代-4-三氟甲基-1,3-二嗪烷-5-羧酸乙酯一水合物

Ethyl 6-(4-fluoro-phen-yl)-4-hy-droxy-2-oxo-4-trifluoro-meth-yl-1,3-diazinane-5-carboxyl-ate monohydrate.

作者信息

Li Gong-Chun, Wu Chang-Zeng, Guo Li-Li, Yang Feng-Ling

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Jul 1;67(Pt 7):o1704-5. doi: 10.1107/S1600536811021866. Epub 2011 Jun 18.

DOI:10.1107/S1600536811021866
PMID:21837100
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3151995/
Abstract

The asymmetric unit of the title compound, C(14)H(14)F(4)N(2)O(4)·H(2)O, contains two crystallographically independent organic mol-ecules and two water mol-ecules. The two 1,3-diazinane rings adopt a half-chair conformation and the dihedral angles between their mean planes and those of the benzene rings are 75.65 (4)° and 49.41 (3)° in the two mol-ecules. The crystal structure is stabilized by inter-molecular O-H⋯O and N-H⋯O hydrogen bonds.

摘要

标题化合物C(14)H(14)F(4)N(2)O(4)·H(2)O的不对称单元包含两个晶体学独立的有机分子和两个水分子。两个1,3 - 二氮杂环己烷环呈半椅式构象，在两个分子中，它们的平均平面与苯环平均平面之间的二面角分别为75.65 (4)°和49.41 (3)°。晶体结构通过分子间的O - H⋯O和N - H⋯O氢键得以稳定。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/51c2/3151995/4fed3a3fecb9/e-67-o1704-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/51c2/3151995/4fed3a3fecb9/e-67-o1704-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/51c2/3151995/4fed3a3fecb9/e-67-o1704-fig1.jpg

相似文献

1
Ethyl 6-(4-fluoro-phen-yl)-4-hy-droxy-2-oxo-4-trifluoro-meth-yl-1,3-diazinane-5-carboxyl-ate monohydrate.6-(4-氟苯基)-4-羟基-2-氧代-4-三氟甲基-1,3-二嗪烷-5-羧酸乙酯一水合物
Acta Crystallogr Sect E Struct Rep Online. 2011 Jul 1;67(Pt 7):o1704-5. doi: 10.1107/S1600536811021866. Epub 2011 Jun 18.
2
rac-6-Hy-droxy-4-(4-nitro-phen-yl)-5-(2-thienyl-carbon-yl)-6-(trifluoro-meth-yl)-3,4,5,6-tetra-hydro-pyrimidin-2(1H)-one monohydrate.
Acta Crystallogr Sect E Struct Rep Online. 2010 Oct 23;66(Pt 11):o2932-3. doi: 10.1107/S1600536810041589.
3
Ethyl 4-hy-droxy-6-(4-hy-droxy-phen-yl)-4-trifluoro-methyl-2-sulfanyl-idene-1,3-diazinane-5-carboxyl-ate ethanol monosolvate.4-羟基-6-(4-羟基苯基)-4-三氟甲基-2-硫亚基-1,3-二嗪烷-5-羧酸乙酯乙醇单溶剂合物
Acta Crystallogr Sect E Struct Rep Online. 2011 May 1;67(Pt 5):o1280-1. doi: 10.1107/S1600536811015376. Epub 2011 Apr 29.
4
Crystal structure of ethyl 6-(2-fluoro-phen-yl)-4-hy-droxy-2-sulfanyl-idene-4-tri-fluoro-meth-yl-1,3-diazinane-5-carboxyl-ate.6-(2-氟苯基)-4-羟基-2-硫亚基-4-三氟甲基-1,3-二嗪烷-5-羧酸乙酯的晶体结构
Acta Crystallogr E Crystallogr Commun. 2015 Apr 2;71(Pt 5):o268-9. doi: 10.1107/S2056989015005836. eCollection 2015 May 1.
5
Ethyl 2-[4-(morpholin-4-yl)phen-yl]-1-[3-(2-oxopyrrolidin-1-yl)prop-yl]-1H-1,3-benzimidazole-5-carboxyl-ate monohydrate.2-[4-(吗啉-4-基)苯基]-1-[3-(2-氧代吡咯烷-1-基)丙基]-1H-1,3-苯并咪唑-5-羧酸乙酯一水合物
Acta Crystallogr Sect E Struct Rep Online. 2012 Oct 1;68(Pt 10):o2967-8. doi: 10.1107/S1600536812039268. Epub 2012 Sep 22.
6
Ethyl 6-(4-fluoro-phen-yl)-4-hy-droxy-2-sulfanyl-idene-4-trifluoro-methyl-1,3-diazinane-5-carboxyl-ate.6-(4-氟苯基)-4-羟基-2-硫亚基-4-三氟甲基-1,3-二嗪烷-5-羧酸乙酯
Acta Crystallogr Sect E Struct Rep Online. 2012 Mar 1;68(Pt 3):o880. doi: 10.1107/S1600536812007465. Epub 2012 Feb 29.
7
Crystal structure of methyl 4-(4-hy-droxy-phen-yl)-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate monohydrate.4-(4-羟基苯基)-6-甲基-2-氧代-1,2,3,4-四氢嘧啶-5-羧酸甲酯一水合物的晶体结构
Acta Crystallogr E Crystallogr Commun. 2016 Aug 26;72(Pt 9):1335-1338. doi: 10.1107/S2056989016013359. eCollection 2016 Sep 1.
8
Methyl (2Z)-2-(2-fluoro-4-meth-oxy-benzyl-idene)-5-(4-meth-oxy-phen-yl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thia-zolo[3,2-a]pyrimidine-6-carboxyl-ate.（2Z）-2-（2-氟-4-甲氧基-亚苄基）-5-（4-甲氧基苯基）-7-甲基-3-氧代-2,3-二氢-5H-[1,3]噻唑并[3,2-a]嘧啶-6-羧酸甲酯
Acta Crystallogr Sect E Struct Rep Online. 2011 Aug 1;67(Pt 8):o1913-4. doi: 10.1107/S1600536811025141. Epub 2011 Jul 6.
9
4-(4-Chloro-phen-yl)-6-hydr-oxy-5-(2-thienyl-carbonyl)-6-(trifluoro-meth-yl)-3,4,5,6-tetra-hydro-pyrimidin-2(1H)-one monohydrate.4-（4-氯苯基）-6-羟基-5-（2-噻吩羰基）-6-（三氟甲基）-3,4,5,6-四氢嘧啶-2（1H）-酮一水合物
Acta Crystallogr Sect E Struct Rep Online. 2009 May 20;65(Pt 6):o1339. doi: 10.1107/S1600536809017097.
10
rac-Ethyl 4-hy-droxy-4-trifluoro-methyl-6-(2,4,5-trimeth-oxy-phen-yl)-2-thio-1,3-diazinane-5-carboxyl-ate.消旋-4-羟基-4-三氟甲基-6-(2,4,5-三甲氧基苯基)-2-硫代-1,3-二氮杂环庚烷-5-羧酸乙酯
Acta Crystallogr Sect E Struct Rep Online. 2012 Nov 1;68(Pt 11):o3092-3. doi: 10.1107/S1600536812041013. Epub 2012 Oct 10.

引用本文的文献

1
Crystal structure of ethyl 6-(2-fluoro-phen-yl)-4-hy-droxy-2-sulfanyl-idene-4-tri-fluoro-meth-yl-1,3-diazinane-5-carboxyl-ate.6-(2-氟苯基)-4-羟基-2-硫亚基-4-三氟甲基-1,3-二嗪烷-5-羧酸乙酯的晶体结构
Acta Crystallogr E Crystallogr Commun. 2015 Apr 2;71(Pt 5):o268-9. doi: 10.1107/S2056989015005836. eCollection 2015 May 1.
2
rac-Ethyl 4-hy-droxy-4-trifluoro-methyl-6-(2,4,5-trimeth-oxy-phen-yl)-2-thio-1,3-diazinane-5-carboxyl-ate.消旋-4-羟基-4-三氟甲基-6-(2,4,5-三甲氧基苯基)-2-硫代-1,3-二氮杂环庚烷-5-羧酸乙酯
Acta Crystallogr Sect E Struct Rep Online. 2012 Nov 1;68(Pt 11):o3092-3. doi: 10.1107/S1600536812041013. Epub 2012 Oct 10.
3

本文引用的文献

1
Ethyl 6-[4-(dimethyl-amino)phen-yl]-4-hydr-oxy-2-oxo-4-(trifluoro-methyl)-hexa-hydro-pyrimidine-5-carboxyl-ate.6-[4-(二甲基氨基)苯基]-4-羟基-2-氧代-4-(三氟甲基)六氢嘧啶-5-羧酸乙酯
Acta Crystallogr Sect E Struct Rep Online. 2010 Apr 14;66(Pt 5):o1083. doi: 10.1107/S1600536810013127.
2
A short history of SHELX.SHELX简史。
Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22. doi: 10.1107/S0108767307043930. Epub 2007 Dec 21.
3
Synthesis of 4-aryl-3,4-dihydropyrimidin-2(1H)-thione derivatives as potential calcium channel blockers.
Ethyl 6-(4-fluoro-phen-yl)-4-hy-droxy-2-sulfanyl-idene-4-trifluoro-methyl-1,3-diazinane-5-carboxyl-ate.
6-(4-氟苯基)-4-羟基-2-硫亚基-4-三氟甲基-1,3-二嗪烷-5-羧酸乙酯
Acta Crystallogr Sect E Struct Rep Online. 2012 Mar 1;68(Pt 3):o880. doi: 10.1107/S1600536812007465. Epub 2012 Feb 29.
作为潜在钙通道阻滞剂的4-芳基-3,4-二氢嘧啶-2(1H)-硫酮衍生物的合成
Bioorg Med Chem. 2006 Dec 15;14(24):8582-9. doi: 10.1016/j.bmc.2006.08.031. Epub 2006 Sep 12.
4
Monastrol inhibition of the mitotic kinesin Eg5.莫那可林对有丝分裂驱动蛋白Eg5的抑制作用。
J Biol Chem. 2005 Apr 1;280(13):12658-67. doi: 10.1074/jbc.M413140200. Epub 2005 Jan 23.
5
Identification of the protein binding region of S-trityl-L-cysteine, a new potent inhibitor of the mitotic kinesin Eg5.鉴定S-三苯甲基-L-半胱氨酸（一种有丝分裂驱动蛋白Eg5的新型强效抑制剂）的蛋白结合区域。
Biochemistry. 2004 Oct 19;43(41):13072-82. doi: 10.1021/bi049264e.