二叔丁基4-[2-(T-丁氧羰基)乙基]-4-异氰-1,7-七尼二甲酸 | 197368-00-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 二叔丁基4-[2-(T-丁氧羰基)乙基]-4-异氰-1,7-七尼二甲酸
• 英文名称: di-tert-butyl 4-(3-(tert-butoxy)-3-oxopropyl)-4-isocyanatoheptanedioate
• 英文别名: Ditert-butyl 4-isocyanato-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
• CAS: 197368-00-6
• 化学式: C₂₃H₃₉NO₇
• 分子量: 441.565
• InChiKey: OYIAIBCWADDXMC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  31
• 可旋转键数：
  16
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  108
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  二叔丁基4-[2-(T-丁氧羰基)乙基]-4-异氰-1,7-七尼二甲酸 在 甲酸 作用下， 以 二氯甲烷 为溶剂， 反应 9.0h， 生成 4-(2-carboxyethyl)-4-(3-hexadecylureido)heptanedioic acid
  参考文献：
  名称：

  Synthesis, Critical Micelle Concentrations, and Antimycobacterial Properties of Homologous, Dendritic Amphiphiles. Probing Intrinsic Activity and the “Cutoff” Effect

  摘要：

  Newkome-type, 1 -> 3 C-branched dendrons make an excellent headgroup for amphiphiles with ultralong, saturated, linear alkyl chains. Synthesis of a homologous series of five such amphiphiles from 14 to 22 carbonsRNHCONHC(CH2CH2CO2H)(3), R = n-CnH2n+1, n = 14, 16, 18, 20, 22proceeds readily. These amphiphiles are soluble in aqueous solutions of triethanolamine. Surface-tension measurements on this homologous series reveal an unusually gradual decrease in log critical micelle concentration (CMC) as the chain length increases. In fact, the tetradecyl homologue does not appear to form micelles. Further, measurements of minimal inhibitory concentration (MIC) by broth microdilution against Mycobacterium smegmatis as a function of the initial cell density provide a direct measure of the intrinsic activity (MIC0) of each homologue. The hexadecyl homologue is the most active at inhibiting growth with an MIC0 equal to 3.5 x 10(-5) M, which is 100-fold below the CMC.

  DOI：

  10.1021/jm061240d
• 作为产物：
  描述：

  三光气 、 4-[2-(叔丁氧羰基)乙基]-4-氨基戊烷二甲酸二叔丁酯 在 三乙胺 作用下， 以 乙醚 为溶剂， 以95%的产率得到二叔丁基4-[2-(T-丁氧羰基)乙基]-4-异氰-1,7-七尼二甲酸
  参考文献：
  名称：

  A useful dendritic building block: Di-tert-butyl 4-[(2-tert-butoxycarbonyl)ethyl]-4-isocyanato-1,7-heptanedicarboxylate

  摘要：

  The facile preparation of the title compound, which is a crystalline alkyl isocyanate capable of dendrimerizing (poly)functional materials, is reported. The structure is proven by X-ray analysis and its chemistry is confirmed by its versatile reactivity with diverse molecules. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)01710-3

文献信息

• [EN] COMPOUNDS AND METHODS FOR INHIBITING NHE-MEDIATED ANTIPORT IN THE TREATMENT OF DISORDERS ASSOCIATED WITH FLUID RETENTION OR SALT OVERLOAD AND GASTROINTESTINAL TRACT DISORDERS<br/>[FR] COMPOSÉS ET PROCÉDÉS DESTINÉS À INHIBER UN ANTIPORT MÉDIÉ PAR NHE DANS LE TRAITEMENT DES TROUBLES ASSOCIÉS À UNE RÉTENTION DE FLUIDE OU À UNE SURCHARGE DE SEL ET DES TROUBLES DU TRACTUS GASTRO-INTESTINAL
  申请人：ARDELYX INC

  公开号：WO2014029984A1

  公开（公告）日：2014-02-27

  The present disclosure is directed to compounds and methods for the treatment of disorders associated with fluid retention or salt overload, such as heart failure (in particular, congestive heart failure), chronic kidney disease, end-stage renal disease, liver disease, and peroxisome proliferator-activated receptor (PPAR) gamma agonist- induced fluid retention. The present disclosure is also directed to compounds and methods for the treatment of hypertension. The present disclosure is also directed to compounds and methods for the treatment of gastrointestinal tract disorders, including the treatment or reduction of pain associated with gastrointestinal tract disorders.

  本公开涉及化合物和治疗与液体潴留或盐过多有关的疾病的方法，例如心力衰竭（特别是充血性心力衰竭）、慢性肾病、晚期肾病、肝病和过氧化物酶体增殖物激活受体（PPAR）γ激动剂诱导的液体潴留。本公开还涉及化合物和治疗高血压的方法。本公开还涉及化合物和治疗胃肠道疾病的方法，包括治疗或减轻与胃肠道疾病相关的疼痛。
• [EN] MACROCYCLIC COMPOUNDS<br/>[FR] COMPOSÉS MACROCYCLIQUES
  申请人：ZIYLO LTD

  公开号：WO2018167503A1

  公开（公告）日：2018-09-20

  The present invention relates to macrocyclic compounds which are capable of selective binding to a target saccharide (e.g. glucose), making them particularly well suited for use in saccharide sensing applications. The present invention also relates to processes for the preparation of said compounds, to compositions and devices comprising them, and to their use in the detection of a target saccharide.

  本发明涉及能够选择性结合目标糖类（例如葡萄糖）的大环化合物，使其特别适用于糖类传感应用。本发明还涉及制备所述化合物的方法，包括含有它们的组合物和装置，以及它们在检测目标糖类中的使用。
• Drug Transfer into Living Cells
  申请人：Brecht Andreas

  公开号：US20110014196A1

  公开（公告）日：2011-01-20

  The invention relates to compounds comprising a plurality of enzyme substrates suitably linked and further carrying one or more cargo entities. In particular such compounds have the structure (substrate) n -linker-(cargo) m wherein “substrate” is a substrate specific for an enzyme-type protein; n is 2 or more; “linker” is a linking unit consisting of 1 to 300 atoms; “cargo” is a drug, a label detectable by a fluorescence detector, magnetic resonance imaging (MRI), positron emission tomography (PET) or scintigraphy, or a functional group which can be transformed into a drug or a detectable label; and m is 1 or more. The invention further relates to a corresponding molecular shuttles having the structure (fusion protein) n -linker-(cargo) m wherein “fusion protein” is a proteinaceous binding entity fused to an enzyme-type protein for which specific substrates exist. The proteinaceous binding entity is designed to bind to a target structure in vitro or in vivo, for example a cellular receptor.

  该发明涉及包含多个酶底物的化合物，适当连接并进一步携带一个或多个载体实体。特别是这种化合物具有结构（底物）n-连接物-（载体）m，其中“底物”是特异于酶型蛋白质的底物；n为2或更多；“连接物”是由1至300个原子组成的连接单元；“载体”是一种药物，可被荧光探测器、核磁共振成像（MRI）、正电子发射断层扫描（PET）或闪烁摄影法检测的标记，或者是可转化为药物或可检测标记的功能基团；m为1或更多。该发明还涉及具有结构（融合蛋白）n-连接物-（载体）m的相应分子穿梭体，其中“融合蛋白”是与存在特定底物的酶型蛋白质融合的蛋白质结合实体。蛋白质结合实体设计用于在体外或体内结合到目标结构，例如细胞受体。
• Dendron-Functionalized Bis(terpyridine)-Iron(II) or -Cadmium(II) Metallomacrocycles: Synthesis, Traveling-Wave Ion-Mobility Mass Spectrometry, and Photophysical Properties
  作者：Jin-Liang Wang、Xiaopeng Li、Xiaocun Lu、Yi-Tsu Chan、Charles N. Moorefield、Chrys Wesdemiotis、George R. Newkome

  DOI：10.1002/chem.201003681

  日期：2011.4.18

  The synthesis, purification, structural analysis, and photophysical properties of a series of five‐, six‐, and seven‐sided FeII macrocycles and the corresponding hexameric CdII macrocycle, all prepared by self‐assembly of a 120° bis(terpyridine) ligand modified with first‐ and second‐generation 1→3 C‐branched dendrons, are reported. All metallomacrocycles were fully characterized by 1H and 13C NMR

  一系列五，六和七侧面的Fe II大环化合物和相应的六聚Cd II大环化合物的合成，纯化，结构分析和光物理性质，都是通过自组装120°双（三联吡啶）制备的报道了用第一代和第二代1→3 C支化树枝状分子修饰的配体。所有金属大环化合物均通过1 H和13 C NMR光谱，行波离子迁移质谱（TWIM MS），分子模型，UV / Vis吸收光谱，光致发光和循环伏安法进行了全面表征。Fe II的碰撞截面逐渐增加观察到金属大环化合物的数量和配体的分子大小连续增加。离子迁移质谱和NMR技术的结合揭示了与计算非常吻合的结构特征。通过增加环的尺寸并将金属离子中心从Fe II改变为Cd II，消光系数和发射受到显着调节。
• Molecular recognition using β-cyclodextrin-modified dendrimers: novel building blocks for convergent self-assembly
  作者：George R. Newkome

  DOI：10.1039/a803536i

  日期：——

  The synthesis of β-cyclodextrin-based dendrimers 3 and 5 is described; using phenolphthalein as a UV–VIS active probe, it is shown that the binding cavities of these modified receptors retain their molecular recognition properties and can be employed as polyfunctional monomers in self-assembly.

  介绍了基于δ-环糊精的树枝状聚合物 3 和 5 的合成过程；使用酚酞作为紫外可见光活性探针，结果表明这些修饰过的受体的结合腔保留了其分子识别特性，并可在自组装过程中用作多官能团单体。