ethyl 1-(hydroxymethyl)-4-oxocyclohexanecarboxylate | 78461-66-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羟基酸及其衍生物
• 英文名称: ethyl 1-(hydroxymethyl)-4-oxocyclohexanecarboxylate
• 英文别名: Ethyl 1-(hydroxymethyl)-4-oxocyclohexanecarboxylate；ethyl 1-(hydroxymethyl)-4-oxocyclohexane-1-carboxylate
• CAS: 78461-66-2
• 化学式: C₁₀H₁₆O₄
• 分子量: 200.235
• InChiKey: GVWGADAWRSJKLF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  ethyl 1-(hydroxymethyl)-4-oxocyclohexanecarboxylate 在 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 反应 23.0h， 生成 过氧化氢酶
  参考文献：
  名称：

  Pettit, George R.; Harvey, Thomas B., Synthetic Communications, 1981, vol. 11, # 3, p. 167 - 178

  摘要：

  DOI：
• 作为产物：
  描述：

  Ethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate 在 对甲苯磺酸 作用下， 以 水 、 丙酮 为溶剂， 以82%的产率得到ethyl 1-(hydroxymethyl)-4-oxocyclohexanecarboxylate
  参考文献：
  名称：

  The synthesis of [2.2.2]bicyclooctane and [3.1.1]bicycloheptane based amino acids as constrained glutamate analogues

  摘要：

  A novel [2.2.2]bicyclooctane analogue of glutamic acid was synthesised using a modification of the Corey-Link amino acid synthesis. A related [3.1.1]bicycloheptane was prepared by cyclising a symmetrical 4,4-disubstituted cyclohexanone. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(98)02411-3

文献信息

• [EN] OXOLUPENE DERIVATIVES<br/>[FR] DÉRIVÉS D'OXOLUPÈNE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2016077561A1

  公开（公告）日：2016-05-19

  Compounds having drug and bio-affecting properties, their pharmaceutical compositions and methods of use are set forth. In particular, betulinic acid derivatives that possess unique antiviral activity are provided as HIV maturation inhibitors, as represented by compounds of Formulas I and II. These compounds are useful for the treatment of HIV and AIDS.

  具有药物和生物活性的化合物、其药物组合物及其用途被详细说明。特别是，提供了具有独特抗病毒活性的白桦酸衍生物，作为HIV成熟抑制剂，由公式I和II所示的化合物代表。这些化合物可用于治疗HIV和艾滋病。
• [EN] C-3 AND C-17 MODIFIED TRITERPENOIDS AS HIV-1 INHIBITORS<br/>[FR] TRITERPÉNOÏDES MODIFIÉS EN C-3 ET C-17 UTILISÉS COMME INHIBITEURS DU VIH-1
  申请人：VIIV HEALTHCARE UK (NO 5) LTD

  公开号：WO2017134596A1

  公开（公告）日：2017-08-10

  Compounds having drug and bio-affecting properties, their pharmaceutical compositions and methods of use are set forth. In particular, betulinic acid derivatives that possess unique antiviral activity are provided as HIV maturation inhibitors, as represented by compounds of Formula (I). These compounds are useful for the treatment of HIV and AIDS.

  具有药物和生物活性的化合物、其药物组合物及其用途被详细说明。特别是，提供了具有独特抗病毒活性的白桦酸衍生物，这些衍生物作为HIV成熟抑制剂，由公式(I)所示的化合物代表。这些化合物可用于治疗HIV和艾滋病。
• [EN] TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY, SUBSTITUTED IN POSITION 3 BY A NON-AROMATIC RING CARRYING A HALOALKYL SUBSTITUENT<br/>[FR] TRITERPÉNOÏDES PRÉSENTANT UNE ACTIVITÉ D'INHIBITION DE LA MATURATION DU VIH, SUBSTITUÉS EN 3ÈME POSITION PAR UN CYCLE NON AROMATIQUE PORTANT UN SUBSTITUANT HALOGÉNOALKYLE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2015157483A1

  公开（公告）日：2015-10-15

  Compounds having drug and bio-affecting properties, their pharmaceutical compositions and methods of use are set forth. In particular, triterpenoids that possess unique antiviral activity are provided as HIV maturation inhibitors, as represented by compounds of Formula I: with X selected from C4-8 cycloalkyl, C4-8 cycloalkenyl, C4-9 spirocycloalkyl, C4-9 spirocycloalkenyl, C4-8 oxacycloalkyl, C4-8 dioxacycloalkyl, C6-8 oxacycloalkenyl, C6-8 dioxacycloalkenyl, C6 cyclodialkenyl, C6 oxacyclodialkenyl, C6-9 oxaspirocycloalkyl and C6-9 oxaspirocycloalkenyl ring, such that X is substituted with A, wherein A is -C1-6 alkyl- halo. These compounds are useful for the treatment of HIV and AIDS.

  具有药物和生物活性的化合物、其药物组合物及其用途被详细阐述。特别是，提供了一种具有独特抗病毒活性的三萜类化合物，作为HIV成熟抑制剂，由公式I的化合物表示：其中X选自C4-8环烷基、C4-8环烯基、C4-9螺环烷基、C4-9螺环烯基、C4-8氧环烷基、C4-8二氧环烷基、C6-8氧环烯基、C6-8二氧环烯基、C6二烯基、C6氧二烯基、C6-9氧螺环烷基和C6-9氧螺环烯基环，使得X被A取代，其中A是- C1-6烷基-卤素。这些化合物用于治疗HIV和艾滋病。
• C-3 CYCLOALKENYL TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY
  申请人：Bristol-Myers Squibb Company

  公开号：US20130210787A1

  公开（公告）日：2013-08-15

  Compounds having drug and bio-affecting properties, their pharmaceutical compositions and methods of use are set forth. In particular, C-3 cycloalkenyl triterpenoids that possess unique antiviral activity are provided as HIV maturation inhibitors, as represented by compounds of Formulas I, II, III and IV: wherein X can be a C 4-8 cycloalkyl, C 4-8 cycloalkenyl, C 4-9 spirocycloalkyl, C 4-9 spirocycloalkenyl, C 4-8 oxacycloalkyl, C 4-8 dioxacycloalkyl, C 6-8 oxacycloalkenyl, C 6-8 dioxacycloalkenyl, C 6-9 oxaspirocycloalkyl, or C 6-9 oxaspirocycloalkenyl ring. These compounds are useful for the treatment of HIV and AIDS.

  具有药物和生物活性的化合物、其药物组合物及其用途被详细说明。特别是，提供了具有独特抗病毒活性的C-3环烯三萜类化合物，作为HIV成熟抑制剂，由公式I、II、III和IV所示的化合物代表： 其中X可以是C4-8环烷基，C4-8环烯基，C4-9螺环烷基，C4-9螺环烯基，C4-8氧杂环烷基，C4-8二氧杂环烷基，C6-8氧杂环烯基，C6-8二氧杂环烯基，C6-9氧杂螺环烷基或C6-9氧杂螺环烯基环。这些化合物用于治疗HIV和艾滋病。
• C-3 cycloalkenyl triterpenoids with HIV maturation inhibitory activity
  申请人：Bristol-Myers Squibb Company

  公开号：US08906889B2

  公开（公告）日：2014-12-09

  Compounds having drug and bio-affecting properties, their pharmaceutical compositions and methods of use are set forth. In particular, C-3 cycloalkenyl triterpenoids that possess unique antiviral activity are provided as HIV maturation inhibitors, as represented by compounds of Formulas I, II, III and IV: wherein X can be a C4-8 cycloalkyl, C4-8 cycloalkenyl, C4-9 spirocycloalkyl, C4-9 spirocycloalkenyl, C4-8 oxacycloalkyl, C4-8 dioxacycloalkyl, C6-8 oxacycloalkenyl, C6-8 dioxacycloalkenyl, C6-9 oxaspirocycloalkyl, or C6-9 oxaspirocycloalkenyl ring. These compounds are useful for the treatment of HIV and AIDS.

  本文提供了具有药物和生物作用特性的化合物，它们的制药组合物和使用方法。特别是，提供了具有独特的抗病毒活性的C-3环烯基三萜类化合物，作为HIV成熟抑制剂，如公式I、II、III和IV所示的化合物： 其中X可以是C4-8环烷基、C4-8环烯基、C4-9螺环烷基、C4-9螺环烯基、C4-8氧杂环烷基、C4-8二氧杂环烷基、C6-8氧杂环烯基、C6-8二氧杂环烯基、C6-9氧杂螺环烷基或C6-9氧杂螺环烯基环。这些化合物对治疗HIV和艾滋病有用。