• 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

4-（5-氯-3-甲基-1-苯基-1H-吡唑-4-基）-6-甲基-2-氧代-1,2,3,4-四氢嘧啶-5-羧酸乙酯

Ethyl 4-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

作者信息

Fun Hoong-Kun, Yeap Chin Sing, Sujith K V, Kalluraya B

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 May 7;65(Pt 6):o1229. doi: 10.1107/S1600536809016365.

DOI:10.1107/S1600536809016365
PMID:21583097
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2969568/
Abstract

In the title compound, C(18)H(19)ClN(4)O(3), the dihydro-pyrimidin-one ring adopts a flattened boat conformation. The dihedral angle between the phenyl and pyrazole rings is 43.39 (6)°. An intra-molecular C-H⋯O contact generates an S(8) ring motif that stabilizes the mol-ecular conformation and precludes the carbonyl O atom of the ester group from forming inter-molecular inter-actions. Mol-ecules are linked into centrosymmetric dimers by pairs of N-H⋯O hydrogen bonds and the dimers are linked into infinite chains along [101] by N-H⋯N hydrogen bonds.

摘要

在标题化合物C(18)H(19)ClN(4)O(3)中，二氢嘧啶酮环呈扁平船式构象。苯基环和吡唑环之间的二面角为43.39 (6)°。分子内C—H⋯O接触形成一个S(8)环 motif，该 motif 稳定了分子构象，并阻止酯基的羰基O原子形成分子间相互作用。分子通过成对的N—H⋯O氢键连接成中心对称二聚体，并且这些二聚体通过N—H⋯N氢键沿[101]方向连接成无限链。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db14/2969568/853eef6a5e8e/e-65-o1229-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db14/2969568/dce96e2eda44/e-65-o1229-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db14/2969568/853eef6a5e8e/e-65-o1229-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db14/2969568/dce96e2eda44/e-65-o1229-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db14/2969568/853eef6a5e8e/e-65-o1229-fig2.jpg

相似文献

1
Ethyl 4-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.4-（5-氯-3-甲基-1-苯基-1H-吡唑-4-基）-6-甲基-2-氧代-1,2,3,4-四氢嘧啶-5-羧酸乙酯
Acta Crystallogr Sect E Struct Rep Online. 2009 May 7;65(Pt 6):o1229. doi: 10.1107/S1600536809016365.
2
Crystal structure of ethyl 6-chloro-methyl-2-oxo-4-(2,3,4-tri-meth-oxy-phen-yl)-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.6-氯甲基-2-氧代-4-(2,3,4-三甲氧基苯基)-1,2,3,4-四氢嘧啶-5-羧酸乙酯的晶体结构
Acta Crystallogr E Crystallogr Commun. 2015 Jun 20;71(Pt 7):821-3. doi: 10.1107/S2056989015011688. eCollection 2015 Jul 1.
3
Ethyl 6-methyl-3-(2-methyl-prop-1-en-yl)-2-oxo-4-phenyl-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.6-甲基-3-(2-甲基-1-丙烯基)-2-氧代-4-苯基-1,2,3,4-四氢嘧啶-5-羧酸乙酯
Acta Crystallogr Sect E Struct Rep Online. 2011 Nov;67(Pt 11):o2993. doi: 10.1107/S1600536811042243. Epub 2011 Oct 22.
4
Diethyl 4-[5-(4-chloro-phen-yl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxyl-ate.4-[5-(4-氯苯基)-1H-吡唑-4-基]-2,6-二甲基-1,4-二氢吡啶-3,5-二羧酸二乙酯
Acta Crystallogr Sect E Struct Rep Online. 2012 May 1;68(Pt 5):o1289-90. doi: 10.1107/S160053681201344X. Epub 2012 Apr 4.
5
Crystal structure of ethyl 6-methyl-2-oxo-4-(3,4,5-tri-meth-oxy-phen-yl)-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.6-甲基-2-氧代-4-(3,4,5-三甲氧基苯基)-1,2,3,4-四氢嘧啶-5-羧酸乙酯的晶体结构
Acta Crystallogr E Crystallogr Commun. 2015 Feb 25;71(Pt 3):o206-7. doi: 10.1107/S2056989015003576. eCollection 2015 Mar 1.
6
Ethyl 4-(2,4-difluoro-phen-yl)-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.4-(2,4-二氟苯基)-6-甲基-2-氧代-1,2,3,4-四氢嘧啶-5-羧酸乙酯
Acta Crystallogr Sect E Struct Rep Online. 2009 May 7;65(Pt 6):o1188-9. doi: 10.1107/S1600536809015918.
7
Ethyl 4-(4-chloro-phen-yl)-6-methyl-2-thioxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.4-（4-氯苯基）-6-甲基-2-硫代-1,2,3,4-四氢嘧啶-5-羧酸乙酯
Acta Crystallogr Sect E Struct Rep Online. 2009 Sep 26;65(Pt 10):o2518. doi: 10.1107/S1600536809037453.
8
Diethyl 2,6-dimethyl-4-(5-phenyl-1H-pyrazol-4-yl)-1,4-dihydro-pyridine-3,5-dicarboxyl-ate.2,6 - 二甲基 - 4 -（5 - 苯基 - 1H - 吡唑 - 4 - 基）- 1,4 - 二氢吡啶 - 3,5 - 二羧酸二乙酯
Acta Crystallogr Sect E Struct Rep Online. 2012 Mar 1;68(Pt 3):o892-3. doi: 10.1107/S1600536812008173. Epub 2012 Feb 29.
9
4-[(4-Chloro-phen-yl)(5-hydr-oxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)meth-yl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one.4-[(4-氯苯基)(5-羟基-3-甲基-1-苯基-1H-吡唑-4-基)甲基]-5-甲基-2-苯基-1H-吡唑-3(2H)-酮
Acta Crystallogr Sect E Struct Rep Online. 2008 Nov 8;64(Pt 12):o2301-2. doi: 10.1107/S1600536808036088.
10
Ethyl 6-methyl-2-sulfanyl-idene-4-[4-(trifluoro-meth-yl)phen-yl]-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.6-甲基-2-硫代亚基-4-[4-(三氟甲基)苯基]-1,2,3,4-四氢嘧啶-5-羧酸乙酯
Acta Crystallogr Sect E Struct Rep Online. 2011 Jul 1;67(Pt 7):o1559-60. doi: 10.1107/S1600536811019441. Epub 2011 Jun 4.

本文引用的文献

1
Ethyl 4-(2,4-difluoro-phen-yl)-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.4-(2,4-二氟苯基)-6-甲基-2-氧代-1,2,3,4-四氢嘧啶-5-羧酸乙酯
Acta Crystallogr Sect E Struct Rep Online. 2009 May 7;65(Pt 6):o1188-9. doi: 10.1107/S1600536809015918.
2
Structure validation in chemical crystallography.化学晶体学中的结构验证
Acta Crystallogr D Biol Crystallogr. 2009 Feb;65(Pt 2):148-55. doi: 10.1107/S090744490804362X. Epub 2009 Jan 20.
3
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.
4
Synthesis and characterization of novel hydrazide-hydrazones and the study of their structure-antituberculosis activity.新型酰肼腙的合成、表征及其结构-抗结核活性研究
Eur J Med Chem. 2006 Nov;41(11):1253-61. doi: 10.1016/j.ejmech.2006.06.009. Epub 2006 Aug 17.
5
Dihydropyrimidine calcium channel blockers: 2-heterosubstituted 4-aryl-1,4-dihydro-6-methyl-5-pyrimidinecarboxylic acid esters as potent mimics of dihydropyridines.二氢嘧啶类钙通道阻滞剂：2-杂取代的4-芳基-1,4-二氢-6-甲基-5-嘧啶羧酸酯作为二氢吡啶的有效模拟物。
J Med Chem. 1990 May;33(5):1510-5. doi: 10.1021/jm00167a035.