• 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

布他比妥和甲硫比妥——2-硫代巴比妥酸的5,5-二取代衍生物，形成相同类型的氢键链。

Buthalital and methitural - 5,5-substituted derivatives of 2-thio-barbituric acid forming the same type of hydrogen-bonded chain.

作者信息

Gelbrich Thomas, Griesser Ulrich J

机构信息

University of Innsbruck, Institute of Pharmacy, Innrain 52, 6020 Innsbruck, Austria.

出版信息

Acta Crystallogr E Crystallogr Commun. 2017 Nov 21;73(Pt 12):1908-1912. doi: 10.1107/S205698901701653X. eCollection 2017 Dec 1.

DOI:10.1107/S205698901701653X
PMID:29250413
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5730250/
Abstract

The mol-ecule of buthalital, (I) [systematic name: 5-(2-methyl-prop-yl)-5-(prop-2-en-1-yl)-2-sulfanyl-idene-1,3-diazinane-4,6-dione], CHNOS, exhibits a planar pyrimidine ring, whereas the pyrimidine ring of methitural, (II) [systematic name: 5-(1-methyl-but-yl)-5-[2-(methyl-sulfan-yl)eth-yl]-2-sulfanyl-idene-1,3-diazinane-4,6-dione], CHNOS, is slightly puckered. (I) and (II) contain the same hydrogen-bonded chain structure in which each mol-ecule is connected, four N-H⋯O=C hydrogen bonds, to two other mol-ecules, resulting in a hydrogen-bonded chain displaying a sequence of (8) rings. The same type of N-H⋯O=C hydrogen-bonded chain has previously been found in several 5,5-disubstituted derivatives of barbituric acid which are chemically closely related to (I) and (II).

摘要

丁巴比妥分子（I）[系统名称：5 -（2 - 甲基丙基）-5 -（2 - 丙烯 - 1 - 基）-2 - 硫亚基 - 1,3 -二嗪烷 - 4,6 -二酮]，化学式为CHNOS，具有一个平面嘧啶环，而美索比妥分子（II）[系统名称：5 -（1 - 甲基丁基）-5 - [2 -（甲硫基）乙基]-2 - 硫亚基 - 1,3 -二嗪烷 - 4,6 -二酮]，化学式为CHNOS，其嘧啶环略有褶皱。（I）和（II）具有相同的氢键链结构，其中每个分子通过四个N - H⋯O = C氢键与另外两个分子相连，形成一个具有（8）个环序列的氢键链。之前在几种与（I）和（II）化学结构密切相关的巴比妥酸5,5 -二取代衍生物中也发现了相同类型的N - H⋯O = C氢键链。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1e3a/5730250/ce1680ac1a8c/e-73-01908-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1e3a/5730250/f95817448993/e-73-01908-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1e3a/5730250/164547d61478/e-73-01908-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1e3a/5730250/85d63ab3b26d/e-73-01908-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1e3a/5730250/635088fcb092/e-73-01908-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1e3a/5730250/ce1680ac1a8c/e-73-01908-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1e3a/5730250/f95817448993/e-73-01908-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1e3a/5730250/164547d61478/e-73-01908-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1e3a/5730250/85d63ab3b26d/e-73-01908-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1e3a/5730250/635088fcb092/e-73-01908-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1e3a/5730250/ce1680ac1a8c/e-73-01908-fig5.jpg

相似文献

1
Buthalital and methitural - 5,5-substituted derivatives of 2-thio-barbituric acid forming the same type of hydrogen-bonded chain.布他比妥和甲硫比妥——2-硫代巴比妥酸的5,5-二取代衍生物，形成相同类型的氢键链。
Acta Crystallogr E Crystallogr Commun. 2017 Nov 21;73(Pt 12):1908-1912. doi: 10.1107/S205698901701653X. eCollection 2017 Dec 1.
2
Synthesis and structure of push-pull merocyanines based on barbituric and thio-barbituric acid.基于巴比妥酸和硫代巴比妥酸的推拉型部花青的合成与结构
Acta Crystallogr E Crystallogr Commun. 2019 Aug 16;75(Pt 9):1306-1310. doi: 10.1107/S2056989019011071. eCollection 2019 Sep 1.
3
Crystal structures of ()-4-[1-(2-carbamo-thio-yl-hydrazinyl-idene)eth-yl]phenyl acetate and ()-4-[1-(2-carbamo-thio-ylhydrazinyl-idene)eth-yl]phenyl benzoate.（）-4-[1-（2-氨基甲酰硫基肼叉基）乙基]苯基乙酸酯和（）-4-[1-（2-氨基甲酰硫基肼叉基）乙基]苯基苯甲酸酯的晶体结构
Acta Crystallogr E Crystallogr Commun. 2017 Jan 1;73(Pt 1):20-23. doi: 10.1107/S2056989016018983.
4
4-[(1)-({[(Benzyl-sulfan-yl)methane-thio-yl]amino}-imino)-meth-yl]benzene-1,3-diol chloro-form hemisolvate: crystal structure, Hirshfeld surface analysis and computational study.4-[(1)-({[(苄基硫烷基)甲硫基]氨基}-亚氨基)-甲基]苯-1,3-二醇氯仿半溶剂化物：晶体结构、 Hirshfeld表面分析及计算研究
Acta Crystallogr E Crystallogr Commun. 2020 Jun 2;76(Pt 7):990-997. doi: 10.1107/S2056989020007070. eCollection 2020 Jul 1.
5
Crystal structures of three N-(aryl-sulfon-yl)-4-fluoro-benzamides.三种N-（芳基磺酰基）-4-氟苯甲酰胺的晶体结构
Acta Crystallogr E Crystallogr Commun. 2016 Mar 31;72(Pt 4):575-82. doi: 10.1107/S2056989016005089. eCollection 2016 Apr 1.
6
Crystal structures of two hydrazinecarbo-thio-amide derivatives: (E)-N-ethyl-2-[(4-oxo-4H-chromen-3-yl)methyl-idene]hydrazinecarbo-thio-amide hemi-hydrate and (E)-2-[(4-chloro-2H-chromen-3-yl)methyl-idene]-N-phenyl-hydrazinecarbo-thio-amide.两种肼基碳硫酰胺衍生物的晶体结构：（E）-N-乙基-2-[(4-氧代-4H-色烯-3-基)亚甲基]肼基碳硫酰胺半水合物和（E）-2-[(4-氯-2H-色烯-3-基)亚甲基]-N-苯基肼基碳硫酰胺
Acta Crystallogr E Crystallogr Commun. 2015 Feb 21;71(Pt 3):305-8. doi: 10.1107/S2056989015003369. eCollection 2015 Mar 1.
7
Crystal structures of 2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]--(2,4-di-methyl-phen-yl)acetamide and 2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]--(3-meth-oxy-phen-yl)acetamide.2-[(4,6-二氨基嘧啶-2-基)硫烷基]-(2,4-二甲基苯基)乙酰胺和2-[(4,6-二氨基嘧啶-2-基)硫烷基]-(3-甲氧基苯基)乙酰胺的晶体结构
Acta Crystallogr E Crystallogr Commun. 2017 Jun 13;73(Pt 7):996-1000. doi: 10.1107/S2056989017008143. eCollection 2017 Jul 1.
8
2-[(2-Meth-oxy-eth-yl)sulfan-yl]-4-(2-methyl-prop-yl)-6-oxo-1,6-dihydro-pyrimidine-5-carbonitrile.2-[(2-甲氧基-乙基)硫烷基]-4-(2-甲基-丙基)-6-氧代-1,6-二氢嘧啶-5-腈
Acta Crystallogr Sect E Struct Rep Online. 2012 May 1;68(Pt 5):o1379. doi: 10.1107/S1600536812013372. Epub 2012 Apr 13.
9
Crystal structures of two new carbazole derivatives: 12-(4-nitro-phen-yl)-7-phenyl-sulfonyl-7-benzofuro[2,3-]carbazole and 2-methyl-4-(4-nitro-phen-yl)-9-phenyl-sulfonyl-9-thieno[2,3-]carbazole.两种新型咔唑衍生物的晶体结构：12-(4-硝基苯基)-7-苯基磺酰基-7-苯并呋喃并[2,3-]咔唑和2-甲基-4-(4-硝基苯基)-9-苯基磺酰基-9-噻吩并[2,3-]咔唑。
Acta Crystallogr E Crystallogr Commun. 2016 Nov 4;72(Pt 12):1739-1743. doi: 10.1107/S2056989016016996. eCollection 2016 Dec 1.
10
Hirshfeld analysis and mol-ecular docking with the RDR enzyme of 2-(5-chloro-2-oxoindolin-3-yl-idene)--methyl-hydrazinecarbo-thio-amide.2-(5-氯-2-氧代吲哚啉-3-亚基)-N-甲基肼基硫代甲酰胺与RDR酶的赫什菲尔德分析和分子对接
Acta Crystallogr E Crystallogr Commun. 2017 Apr 13;73(Pt 5):702-707. doi: 10.1107/S2056989017005461. eCollection 2017 May 1.

本文引用的文献

1
The Hydrogen Bonded Structures of Two 5-Bromobarbituric Acids and Analysis of Unequal C5-X and C5-X' Bond Lengths (X = X' = F, Cl, Br or Me) in 5,5-Disubstituted Barbituric Acids.两种5-溴巴比妥酸的氢键结构以及5,5-二取代巴比妥酸中不等的C5-X和C5-X'键长（X = X' = F、Cl、Br或Me）分析
Crystals (Basel). 2016 Apr 22;6(4):47. doi: 10.3390/cryst6040047.
2
Specific energy contributions from competing hydrogen-bonded structures in six polymorphs of phenobarbital.苯巴比妥六种多晶型物中相互竞争的氢键结构的特定能量贡献。
Chem Cent J. 2016 Feb 22;10:8. doi: 10.1186/s13065-016-0152-5. eCollection 2016.
3
New solvates of an old drug compound (phenobarbital): structure and stability.
新型老药（苯巴比妥）溶剂化物：结构与稳定性。
J Phys Chem B. 2014 Mar 27;118(12):3267-80. doi: 10.1021/jp409201v. Epub 2014 Mar 12.
4
The richest collection of tautomeric polymorphs: the case of 2-thiobarbituric acid.最丰富的互变异构多晶型物集合：2-硫代巴比妥酸案例。
Chemistry. 2010 Apr 12;16(14):4347-58. doi: 10.1002/chem.200902485.
5
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.
6
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.
7
The crystal structures of two polymorphs of 5,5'-diethylbarbituric acid (barbital).5,5'-二乙基巴比妥酸（巴比妥）两种多晶型物的晶体结构。
Acta Crystallogr B Struct Crystallogr Cryst Chem. 1969 Oct 15;25(10):1978-93. doi: 10.1107/s056774086900505x.
8
Graph-set analysis of hydrogen-bond patterns in organic crystals.有机晶体中氢键模式的图形集分析。
Acta Crystallogr B. 1990 Apr 1;46 ( Pt 2):256-62. doi: 10.1107/s0108768189012929.