己酸甲硫醇酯 | 2432-77-1

• 物质功能分类: 化学试剂 - 有机试剂 - 硫醇/硫酚
• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 己酸甲硫醇酯
• 英文名称: S-methyl hexanethioate
• 英文别名: S-methyl thiohexanoate
• CAS: 2432-77-1
• 化学式: C₇H₁₄OS
• 分子量: 146.254
• InChiKey: AKGAHYLJHAOPKQ-UHFFFAOYSA-N

物化性质

• LogP：
  2.85
• 保留指数：
  1073;1074

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  9
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  42.4
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2930909090
• WGK Germany：
  3

反应信息

• 作为反应物：
  描述：

  三甲基氯硅烷 、 己酸甲硫醇酯 在 lithium diisopropyl amide 作用下， 生成 Trimethyl-((E)-1-methylsulfanyl-hex-1-enyloxy)-silane
  参考文献：
  名称：

  Conversion of Carbon-Sulfur Linkages into Carbon–Silicon OnesviaReductive Silylation. Preparation of Silyl Enol Ethers of Acyltrimethylsilanes

  摘要：

  在三甲基氯硅烷存在下，用钠或钾钠合金处理可诱导硫代羧酸 S 酯硅基烯醇醚的碳硫键发生还原性裂解，并以高产率制备出相应的酰基三甲基硅烷硅基烯醇醚。

  DOI：

  10.1246/bcsj.53.2634
• 作为产物：
  描述：

  1-(methylthio)-1-hexyne 在 silica gel 、 对甲苯磺酸 作用下， 以 二氯甲烷 为溶剂， 反应 52.0h， 以90%的产率得到己酸甲硫醇酯
  参考文献：
  名称：

  Synthesis of chalcogenol esters from chalcogenoacetylenes

  摘要：

  Thiol and selenol esters were conveniently prepared in good yields by reacting chalcogenoacetylenes with trifluoroacetic acid in dichloromethane in the presence of silica. (C) 2001 Elsevier Science Ltd. Ah rights reserved.

  DOI：

  10.1016/s0040-4020(01)00200-9

文献信息

• Identification and biosynthesis of tropone derivatives and sulfur volatiles produced by bacteria of the marine Roseobacter clade
  作者：Verena Thiel、Thorsten Brinkhoff、Jeroen S. Dickschat、Susanne Wickel、Jörg Grunenberg、Irene Wagner-Döbler、Meinhard Simon、Stefan Schulz

  DOI：10.1039/b909133e

  日期：——

  Bacteria of the Roseobacter clade are abundant marine bacteria and are important contributors to the global sulfur cycle. The volatiles produced by two of its members, Phaeobacter gallaeciensis and Oceanibulbus indolifex, were analyzed to investigate whether the released compounds are derived from sulfur metabolism, and which biosynthetic pathways are involved in their formation. Both bacteria emitted different sulfides and thioesters, including new natural compounds such as S-methyl phenylethanethioate (16) and butyl methanesulfonate (21). The S-methyl alkanoates were identified by comparison with standards that were synthesized from the respective methyl alkanoates by a new method using an easily prepared aluminium/sulfur reagent. Phaeobacter gallaeciensis is also able to produce tropone (37) in large amounts. Its biosynthesis was investigated by various feeding experiments, showing that 37 is formed via a deviation of the phenylacetate catabolism. The unstable tropone hydrate 42 was identified as an intermediate of the tropone biosynthesis that was also released together with tropolone (38).

  Roseobacter 支系的细菌是丰富的海洋细菌，是全球硫循环的重要贡献者。研究人员分析了其中两个成员 Phaeobacter gallaeciensis 和 Oceanibulbus indolifex 产生的挥发性物质，以研究释放的化合物是否来自硫代谢，以及形成这些化合物的生物合成途径。两种细菌都释放出不同的硫化物和硫代酯，包括新的天然化合物，如 S-甲基苯硫酸盐（16）和甲基磺酸丁酯（21）。这些 S-甲基烷酸酯是通过与标准品进行比较而鉴定出来的，标准品是通过使用一种易于制备的铝/硫试剂的新方法从相应的甲基烷酸酯中合成的。加拉埃希氏芽孢杆菌也能大量生产托品酮（37）。通过各种喂养实验对其生物合成进行了研究，结果表明 37 是通过苯乙酸分解代谢的偏差形成的。不稳定的托品酮水合物 42 被确定为托品酮生物合成的中间产物，它也会与托品酮一起释放出来（38）。
• External preparation for skin diseases containing nitroimidazole
  申请人：——

  公开号：US20030092754A1

  公开（公告）日：2003-05-15

  An external preparation for skin disease which comprises a nitroimidazole derivative represented by the following formula (I): 1 wherein R 1 , R 3 and R 4 may be the same or different and represent a hydrogen atom, a nitro group, a lower alkyl group, a substituted lower alkyl group, a lower alkenyl group, or a substituted lower alkenyl group; and R 2 represents a hydrogen atom, a lower alkyl group, a substituted lower alkyl group and a lower alkenyl group or a substituted lower alkenyl group, provided that any one of R 1 , R 3 and R 4 is a nitro group.

  一种外用制剂，用于皮肤疾病，包括以下式(I)所代表的硝基咪唑衍生物：1其中R1、R3和R4可以相同也可以不同，并表示氢原子、硝基、低烷基、取代的低烷基、低烯基或取代的低烯基；R2表示氢原子、低烷基、取代的低烷基和低烯基或取代的低烯基，只要R1、R3和R4中的任何一个是硝基。
• [EN] COMPOSITIONS AND METHODS COMPRISING CAPURAMYCIN ANALOGUES<br/>[FR] COMPOSITIONS ET PROCÉDÉS COMPRENANT DES ANALOGUES DE LA CAPURAMYCINE
  申请人：SEQUELLA INC

  公开号：WO2009136965A1

  公开（公告）日：2009-11-12

  Methods and compositions for treating disease caused by infectious agents, particularly tuberculosis are provided. In particular, methods and compositions comprising substituted derivatives of capuramycin analogs for the treatment of infectious diseases are provided. Also provided are capuramycin analogue formulations comprising PEGylated compounds, including a PEGylated vitamin E derivative, liposomes and nanoparticle carriers. The invention provides methods and compositions comprising a capuramycin analogue and capuramycin analogues in combination with one or more other active agents.

  提供了治疗由传染性病原体引起的疾病的方法和组合物，特别是结核病。具体而言，提供了包括替代卡普拉霉素类似物的衍生物的方法和组合物，用于治疗传染性疾病。还提供了包括PEG化化合物，包括PEG化维生素E衍生物、脂质体和纳米粒载体的卡普拉霉素类似物配方。本发明提供了包括卡普拉霉素类似物和卡普拉霉素类似物与一个或多个其他活性剂的组合物的方法和组合物。
• Benzylamine analogues
  申请人：SANKYO COMPANY, LIMITED

  公开号：US20040067981A1

  公开（公告）日：2004-04-08

  A compound of the formula (I): 1 wherein R 1 represents C 1 -C 6 alkyl, amino (C 1 -C 6 alkyl)amino, di(C 1 -C 6 alkyl) amino or a nitrogen-containing saturated heterocyclic; R 2 and R 3 are the same or different and represent hydrogen or C 1 -C 6 alkyl; R a represents C 1 -C 6 alkyl or C 2 -C 6 alkenyl or together with R 2 represents a C 1 -C 3 alkylene; Arom represents aryl or heteroaryl; A represents a C 1 -C 6 alkylene; E represents a single bond, oxygen, sulfur or R 4 NR 4 —, wherein R 4 is hydrogen or C 1 -C 7 alkenoyl; X 1 and X 2 are the same or different and represent oxygen or sulfur; or a pharmacologically acceptable salt or ester thereof. The compound has superior acetylcholinesterase inhibitory action and selective serotonin reuptake inhibitory action, and is useful for treating or preventing Alzheimer's disease, depression, Huntington's chorea, Pick's disease, tardive dyskinesia, compulsive disorders or panic disorders.

  化合物的化学式为（I）：1，其中R1代表C1-C6烷基，氨基（C1-C6烷基）氨基，二（C1-C6烷基）氨基或含氮饱和杂环；R2和R3相同或不同，代表氢或C1-C6烷基；R代表C1-C6烷基或C2-C6烯基或与R2一起代表C1-C3烷基；Arom代表芳基或杂芳基；A代表C1-C6烷基；E代表单键，氧，硫或R4NR4—，其中R4为氢或C1-C7烯酰基；X1和X2相同或不同，代表氧或硫；或其药学上可接受的盐或酯。该化合物具有优异的乙酰胆碱酯酶抑制作用和选择性5-羟色胺再摄取抑制作用，并可用于治疗或预防阿尔茨海默病、抑郁症、亨廷顿舞蹈症、皮克病、迟发性运动障碍、强迫性障碍或惊恐障碍。
• Strain of streptomyces
  申请人：SANKYO COMPANY LIMITED

  公开号：US20030069204A1

  公开（公告）日：2003-04-10

  The present invention relates to ester, ether and N-alkylcarbamoyl derivatives of compound (Ia) and pharmaceutically acceptable salts thereof. These compounds exhibit excellent antibacterial activity and are useful for the treatment or prevention of bacterial infections. 1 (wherein R 1 is a hydrogen atom or a methyl group; R 2 a is a hydrogen atom, a protecting group for a hydroxy group, or a methyl group; R 3 is a hydrogen atom or a protecting group for a hydroxy group; R 4 a is a hydrogen atom, a hydroxy group or a protected hydroxy group; R 5 is a hydrogen atom or a protecting group for a hydroxy group; and X is a methylene group or a sulfur atom). The invention also includes compounds which are related to the aforeidentified compounds.

  本发明涉及化合物（Ia）的酯、醚和N-烷基氨基甲酰衍生物及其药学上可接受的盐。这些化合物表现出优异的抗菌活性，并可用于治疗或预防细菌感染。其中，R1是氢原子或甲基基团；R2a是氢原子、羟基保护基或甲基基团；R3是氢原子或羟基保护基；R4a是氢原子、羟基或受保护的羟基；R5是氢原子或羟基保护基；X是亚甲基或硫原子。本发明还包括与上述化合物相关的化合物。

表征谱图