3-羟基-3-甲基丁酸苄酯 | 37526-90-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-羟基-3-甲基丁酸苄酯
• 英文名称: benzyl 3-hydroxy-3-methylbutyrate
• 英文别名: 3-hydroxy-3-methyl-butyric acid benzyl ester；3-Hydroxy-3-methylbuttersaeure-benzylester；Benzyl-3-hydroxyisovalerat；Benzyl 3-hydroxy-3-methylbutanoate
• CAS: 37526-90-2
• 化学式: C₁₂H₁₆O₃
• 分子量: 208.257
• InChiKey: FTKCCDPEUUKTKD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 储存条件：
  室温

反应信息

• 作为反应物：
  描述：

  3-羟基-3-甲基丁酸苄酯 在 硫酸 作用下， 以 苯 为溶剂， 生成 苯基甲基3-甲基丁-2-烯酸酯
  参考文献：
  名称：

  Taniguchi,M. et al., Chemical and pharmaceutical bulletin, 1972, vol. 20, p. 1438 - 1444

  摘要：

  DOI：
• 作为产物：
  描述：

  L-缬氨酸苄酯 在 sodium nitrite 作用下， 以 溶剂黄146 为溶剂， 生成 3-羟基-3-甲基丁酸苄酯
  参考文献：
  名称：

  Taniguchi,M. et al., Chemical and pharmaceutical bulletin, 1972, vol. 20, p. 1438 - 1444

  摘要：

  DOI：

文献信息

• 9,10-세코프레그난 유도체 및 의약
  申请人：NIPPON SHINYAKU CO., LTD. 니뽄 신야쿠 가부시키가이샤(519980958747)

  公开号：KR20150054011A

  公开（公告）日：2015-05-19

  본 발명은 우수한 비타민 D3 활성을 가지면서, 전신성 칼슘 대사에 미치는 영향이 적은 신규의 유용한 비타민 D3 유도체를 제공하는 것을 목적으로 한다. 본 발명으로서, 하기 화학식 1로 표시되는 9,10-세코프레그난 유도체 및 그것을 유효 성분으로서 함유하는 의약 조성물을 들 수 있다. 화학식 1 중 Y는 (1) 단결합, (2) 알킬렌, (3) 알케닐렌 또는 (4) 페닐렌을 나타내고, R, R는 동일하거나 또는 다르며, (1) 수소, (2) 알킬 또는 (3) 시클로알킬을 나타내거나 또는 R, R가 인접한 탄소 원자와 함께 시클로알킬을 나타내고, R은 수소 또는 메틸을 나타내며, Z는 (1) 수소, (2) 히드록시 또는 (3) -NRR를 나타낸다.

  本发明旨在提供一种具有优异的维生素D3活性，对全身钙代谢影响较小的新型有用的维生素D3衍生物。根据本发明，可以提供如下所示的化学式1所示的9,10-脱环孕甾烷衍生物以及含有其作为有效成分的药物组合物。在化学式1中，Y代表(1) 单键，(2) 烷基，(3) 烯烃基或(4) 苯基，R，R相同或不同，(1) 氢，(2) 烷基或(3) 环烷基，或R，R与相邻碳原子一起表示环烷基，R表示氢或甲基，Z代表(1) 氢，(2) 羟基或(3) -NRR。
• A New and Facile Method for the Direct Preparation of α-Hydroxycarboxylic Acid Esters from α,β-Unsaturated Carboxylic Acid Esters with Molecular Oxygen and Phenylsilane Catalyzed by Bis(dipivaloylmethanato)manganese(II) Complex
  作者：Satoshi Inoki、Koji Kato、Shigeru Isayama、Teruaki Mukaiyama

  DOI：10.1246/cl.1990.1869

  日期：1990.10

  bis(dipivaloylmethanato)manganese(II) complex, the oxygenation of benzyl crotonate with molecular oxygen and phenylsilane proceeds smoothly under a mild condition to give benzyl 2-hydroxybutyrate in high yield. The reaction provides a new and convenient method for the direct preparation of various α-hydroxycarboxylic acid esters starting from α,β-unsaturated carboxylic acid esters. The influence of substituents

  在催化量的双(二新戊酰基甲烷)锰(II)配合物存在下，巴豆酸苄酯与分子氧和苯基硅烷的氧化反应在温和条件下顺利进行，得到高产率的2-羟基丁酸苄酯。该反应为以α,β-不饱和羧酸酯为原料直接制备各种α-羟基羧酸酯提供了一种新的方便的方法。还研究了烯烃取代基对区域选择性的影响。
• 9, 10-SECOPREGNANE DERIVATIVE AND PHARMACEUTICAL
  申请人：Fujieda Hiroki

  公开号：US20100016263A1

  公开（公告）日：2010-01-21

  A main object of the invention is to provide a novel useful vitamin D 3 derivative, which has an excellent vitamin D 3 activity and, as compared with conventional vitamin D 3 derivatives, has a relatively small amount of influence on the systemic calcium metabolism. The invention includes a 9,10-secopregnane derivative of the following general formula [1] and a pharmaceutical composition containing it as active ingredient. In the general formula [1], the following partial structure between the 16-position and the 17-position means a single bond or a double bond: Y is a single bond, an alkylene, an alkenylene or phenylene; R 1 and R 2 are the same or different, each represents hydrogen, an alkyl or a cycloalkyl; or R 1 and R 2 , taken together with the adjacent carbon atom, form a cycloalkyl; R 3 is hydrogen or methyl; Z is hydrogen, hydroxy or —NR 11 R 12 .

  本发明的主要目的是提供一种新型有用的维生素D3衍生物，其具有优异的维生素D3活性，并且与传统的维生素D3衍生物相比，对全身钙代谢的影响较小。该发明包括以下通式[1]的9,10-secopregnane衍生物和含其作为活性成分的药物组合物。 在通式[1]中，16位和17位之间的以下部分结构表示单键或双键：Y表示单键、烷基、烯基或苯基；R1和R2相同或不同，每个代表氢、烷基或环烷基；或者R1和R2与相邻的碳原子结合形成环烷基；R3为氢或甲基；Z为氢、羟基或-NR11R12。
• 9,10-SECOPREGNANE DERIVATIVES AND MEDICINE
  申请人：Fujieda Hiroki

  公开号：US20100130454A1

  公开（公告）日：2010-05-27

  A novel useful vitamin D3 derivative which is reduced in influence on systemic calcium metabolism while retaining excellent vitamin D3 activity. The derivative is a 9,10-secopregnane derivative represented by the following general formula [1]. Also provided is a medicinal composition containing the derivative as an active ingredient. In the general formula [1], Y represents (1) a single bond, (2) alkylene (3) alkenylene, or (4) phenylene; R 1 and R 2 are the same or different and each represents (1) hydrogen, (2) alkyl, or (3) cycloalkyl, or R 1 and R 2 in combination represent cycloalkyl in cooperation with the adjacent carbon atom; R 3 represents hydrogen or methyl; and Z represents (1) hydrogen, (2) hydroxy, or (3) —NR 11 R 12 .

  一种新型有用的维生素D3衍生物，其对全身钙代谢的影响减少，同时保留了优异的维生素D3活性。该衍生物是一种9,10-secopregnane衍生物，其通式表示如下[1]。还提供了一种含有该衍生物作为活性成分的药物组合物。在通式[1]中，Y代表(1)单键，(2)烷基，(3)烯基或(4)苯基；R1和R2相同或不同，每个代表(1)氢，(2)烷基或(3)环烷基，或者R1和R2结合代表与相邻碳原子协作的环烷基；R3代表氢或甲基；Z代表(1)氢，(2)羟基或(3)-NR11R12。
• 9, 10-secopregnane derivative and pharmaceutical
  申请人：Fujieda Hiroki

  公开号：US08796246B2

  公开（公告）日：2014-08-05

  A main object of the invention is to provide a novel useful vitamin D3 derivative, which has an excellent vitamin D3 activity and, as compared with conventional vitamin D3 derivatives, has a relatively small amount of influence on the systemic calcium metabolism. The invention includes a 9,10-secopregnane derivative of the following general formula [1] and a pharmaceutical composition containing it as active ingredient. In the general formula [1], the following partial structure between the 16-position and the 17-position means a single bond or a double bond: Y is a single bond, an alkylene, an alkenylene or phenylene; R1 and R2 are the same or different, each represents hydrogen, an alkyl or a cycloalkyl; or R1 and R2, taken together with the adjacent carbon atom, form a cycloalkyl; R3 is hydrogen or methyl; Z is hydrogen, hydroxy or —NR11R12.

  本发明的主要目的是提供一种新颖有用的维生素D3衍生物，其具有优异的维生素D3活性，并且与传统的维生素D3衍生物相比，在系统钙代谢方面具有相对较小的影响。该发明包括以下通式[1]的9,10-secopregnane衍生物及其作为活性成分的制药组合物。在通式[1]中，16位和17位之间的以下部分结构表示单键或双键：Y是单键，烷基，烯基或苯基；R1和R2相同或不同，每个代表氢，烷基或环烷基；或R1和R2与相邻的碳原子结合形成环烷基；R3是氢或甲基；Z是氢，羟基或-NR11R12。