3,3-dimethyl-6-hepten-2-one | 42185-45-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3,3-dimethyl-6-hepten-2-one
• 英文别名: 3,3-dimethyl-hept-6-en-2-one；3,3-dimethylhept-6-en-2-one
• CAS: 42185-45-5
• 化学式: C₉H₁₆O
• 分子量: 140.225
• InChiKey: SAHWPWYEHZDKFV-UHFFFAOYSA-N

物化性质

• 沸点：
  179.9±19.0 °C(Predicted)
• 密度：
  0.827±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  10
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  3,3-dimethyl-6-hepten-2-one 在 草酰氯 、 二甲基亚砜 、 三乙胺 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 1-cyclohexyl-4,4-dimethyl-7-octene-1,3-dione
  参考文献：
  名称：

  钯催化的4-戊烯基β-二羰基化合物的分子内氧化烷基化。

  摘要：

  8-壬烯-2,4-二酮与催化量的[PdCl2（CH3CN）2]（2; 5摩尔％）和化学计量的CuCl2（2.5当量）在室温下反应3小时导致氧化烷基化并以80％的分离产率形成2-乙酰基-3-甲基-2-环己烯酮。4-戊烯基β-二酮的氧化烷基化可耐受多个末端酰基，并在4-戊烯基链的C1和C3碳原子处取代。同样，在4-戊烯基链的C1，C2或C3碳原子处具有双键解构的4-戊烯基β-酮酯环化形成2-羰基烷氧基-2-环己烯酮，以中等至良好的收率作为排他的环化产物。氘标记实验提供了有关4-戊烯基β-二羰基化合物的钯催化氧化烷基化机理的信息。

  DOI：

  10.1002/chem.200400460
• 作为产物：
  描述：

  methyl 2,2-dimethyl-5-hexenoate 在 氢氧化钾 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 反应 5.0h， 生成 3,3-dimethyl-6-hepten-2-one
  参考文献：
  名称：

  钯催化未活化烯烃的分子内氧化烷基化

  摘要：

  5,5-二甲基-8-壬烯-2,4-二酮由 PdCl2(CH3CN)2（5 mol%）在 CuCl2（2.5 当量）存在下在室温下反应 3 小时，形成 2-乙酰-3 ,6,6-三甲基-2-环己烯酮的分离产率为 96%。钯催化的分子内氧化烷基化耐受一系列取代，适用于螺双环化合物的合成和 zeta-烯基 β-酮酯的环化。

  DOI：

  10.1021/ja026317b

文献信息

• EXOGENOUSLY TRIGGERED CONTROLLED RELEASE MATERIALS AND USES THEREOF
  申请人：Zion Todd C.

  公开号：US20120046223A1

  公开（公告）日：2012-02-23

  The disclosure provides cross-linked materials that include multivalent cross-linking agents that bind an exogenous target molecule; and conjugates that include two or more separate affinity ligands bound to a conjugate framework, where in the two or more affinity ligands compete with the exogenous target molecule for binding with the cross-linking a agents and wherein conjugates are cross-linked within the material as a result of non-covalent interact ions between cross-linking agents and affinity ligands on different conjugates. The conjugates also include a drug.

  该披露提供了交联材料，其中包括多价交联剂，其绑定外源性靶分子；以及共轭物，其中包括两个或更多个单独的亲和配体结合到一个共轭框架上，其中两个或更多个亲和配体与外源性靶分子竞争与交联剂结合，并且共轭物由于交联剂和不同共轭物上的亲和配体之间的非共价相互作用而在材料内交联。共轭物还包括药物。
• BINDING-SITE MODIFIED LECTINS AND USES THEREOF
  申请人：Zion Todd C.

  公开号：US20110281792A1

  公开（公告）日：2011-11-17

  In one aspect, the disclosure provides cross-linked materials that include multivalent lectins with at least two binding sites for glucose, wherein the lectins include at least one covalently linked affinity ligand which is capable of competing with glucose for binding with at least one of said binding sites; and conjugates that include two or more separate affinity ligands bound to a conjugate framework, wherein the two or more affinity ligands compete with glucose for binding with the lectins at said binding sites and wherein conjugates are cross-linked within the material as a result of non-covalent interactions between lectins and affinity ligands on different conjugates. These materials are designed to release amounts of conjugate in response to desired concentrations of glucose. Depending on the end application, in various embodiments, the conjugates may also include a drug and/or a detectable label.

  本发明提供了一种交联材料，其中包括具有至少两个葡萄糖结合位点的多价凝集素，其中凝集素包括至少一个共价连接的亲和配体，该亲和配体能够与葡萄糖竞争结合至少其中一个结合位点；以及包括两个或更多独立亲和配体结合到共轭框架上的共轭物，其中两个或更多亲和配体与凝集素在所述结合位点上竞争结合葡萄糖，其中共轭物由于不同共轭物上的凝集素和亲和配体之间的非共价相互作用而在材料内交联。这些材料被设计为在所需浓度的葡萄糖反应下释放共轭物的量。根据最终应用，在各种实施例中，共轭物还可以包括药物和/或可检测标签。
• Brocard,J. et al., Bulletin de la Societe Chimique de France, 1973, p. 1711 - 1717
  作者：Brocard,J. et al.

  DOI：——

  日期：——
• BISMACROCYCLIC COMPOUNDS AS HEPATITIS C VIRUS INHIBITORS
  申请人：Gai Yonghua

  公开号：US20110123496A1

  公开（公告）日：2011-05-26

  The present invention discloses compounds of formula Ia or Ib or pharmaceutically acceptable salts, esters, or prodrugs thereof: which inhibit serine protease activity, particularly the activity of hepatitis C virus (HCV) NS3-NS4A protease. Consequently, the compounds of the present invention interfere with the life cycle of the hepatitis C virus and are also useful as antiviral agents. The present invention further relates to pharmaceutical compositions comprising the aforementioned compounds for administration to a subject suffering from HCV infection. The invention also relates to methods of treating an HCV infection in a subject by administering a pharmaceutical composition comprising the compounds of the present invention.
• POLYNUCLEOTIDE APTAMER-BASED CROSS-LINKED MATERIALS AND USES THEREOF
  申请人：Zion Todd C.

  公开号：US20110281939A1

  公开（公告）日：2011-11-17

  In one aspect, the disclosure provides cross-linked materials that include multivalent polynucleotide aptamers that bind a target molecule; and conjugates that include two or more separate affinity ligands bound to a conjugate framework, wherein the two or more affinity ligands compete with the target molecule for binding with the aptamers and wherein conjugates are cross-linked within the material as a result of non-covalent interactions between aptamers and affinity ligands on different conjugates. These materials are designed to release amounts of conjugate in response to desired concentrations of the target molecule. Depending on the end application, in various embodiments, the conjugates may also include a drug and/or a detectable label. The drug, detectable label and affinity ligands may be covalently or non-covalently bound to the conjugate framework.