B-氨基丙酸-D4 | 116173-67-2

• 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: B-氨基丙酸-D4
• 英文名称: β-alanine-2,2,3,3-D₄
• 英文别名: 2,2,3,3-tetradeutero-β-alanine；[2,2,3,3-2H4]-3-aminopropionic acid；β-alanine-2,2,3,3-d4；(2,2,3,3-D4)-beta-alanine；beta-alanine-2,2,3,3-d4；3-Amino-2,2,3,3-tetradeuteriopropanoic acid
• CAS: 116173-67-2
• 化学式: C₃H₇NO₂
• 分子量: 93.0623
• InChiKey: UCMIRNVEIXFBKS-LNLMKGTHSA-N

物化性质

• 熔点：
  198.5-199 °C (decomp)
• 溶解度：
  轻微溶于水

计算性质

• 辛醇/水分配系数(LogP)：
  -3
• 重原子数：
  6
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  63.3
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  B-氨基丙酸-D4 在 亚磷酸 、 三氯氧磷 、 盐酸 作用下， 以 甲苯 为溶剂， 反应 11.0h， 以50%的产率得到pamidronic acid-2,2,3,3-d4
  参考文献：
  名称：

  NMR Investigations of the Static and Dynamic Structures of Bisphosphonates on Human Bone:  a Molecular Model

  摘要：

  We report the results of an investigation of the binding of a series of bisphosphonate drugs to human bone using H-2, C-13, N-15, and P-31 nuclear magnetic resonance spectroscopy. The P-31 NMR results show that the bisphosphonate groups bind irrotationally to bone, displacing orthophosphate from the bone mineral matrix. Binding of pamidronate is well described by a Langmuir-like isotherm, from which we deduce an similar to 30-38 angstrom(2) surface area per pamidronate molecule and a Delta G = -4.3 kcal mol(-1). TEDOR of [C-13(3), N-15] pamidronate on bone shows that the bisphosphonate binds in a gauche [N-C(1)] conformation. The results of P-31 as well as N-15 shift and cross-polarization measurements indicate that risedronate binds weakly, since it has a primarily neutral pyridine side chain, whereas zoledronate (with an imidazole ring) binds more strongly, since the ring is partially protonated. The results of H-2 NMR measurements of side-chain 2 H-labeled pamidronate, alendronate, zoledronate, and risedronate on bone show that all side chains undergo fast but restricted motions. In pamidronate, the motion is well simulated by a gauche(+)/gauche(-) hopping motion of the terminal -CH2-NH3+ group, due to jumps from one anionic surface group to another. The results of double-cross polarization experiments indicate that the NH3+-terminus of pamidronate is close to the bone mineral surface, and a detailed model is proposed in which the gauche side-chain hops between two bone PO43- sites.

  DOI：

  10.1021/ja0759949
• 作为产物：
  描述：

  [5,5,6,6-2H4]-dihydrouracil 在 氘氧化钠 作用下， 反应 48.0h， 以50%的产率得到B-氨基丙酸-D4
  参考文献：
  名称：

  Syntheses of²H-labelled dihydropyrimidinediones and their metabolites

  摘要：

  从尿嘧啶或胸腺嘧啶出发，通过催化氘化合成了高产量的 [5,5,6,6-2H4]-二氢尿嘧啶和 [5,6,6,α,α,α,-2H6]-二氢胸腺嘧啶。随后的水解反应产生了相应的 β-氨基烷酸和 β-氨基酸。版权 © 2001 John Wiley & Sons, Ltd.

  DOI：

  10.1002/jlcr.426

文献信息

• [EN] INHIBITORS OF CREATINE TRANSPORT AND USES THEREOF<br/>[FR] INHIBITEURS DE TRANSPORT DE CRÉATINE ET LEURS UTILISATIONS
  申请人：RGENIX INC

  公开号：WO2016176636A1

  公开（公告）日：2016-11-03

  This invention relates to compounds that inhibit creatine transport and/or creatine kinase, pharmaceutical compositions including such compounds, and methods of utilizing such compounds and compositions for the treatment of cancer.

  这项发明涉及抑制肌酸转运和/或肌酸激酶的化合物，包括这些化合物的药物组合物，以及利用这些化合物和组合物治疗癌症的方法。
• [EN] NOVEL SPIRO IMIDAZOLONES AS GLUCAGON RECEPTOR ANTAGONISTS, COMPOSITIONS, AND METHODS FOR THEIR USE<br/>[FR] NOUVELLES SPIRO-IMIDAZOLONES EN TANT QU'ANTAGONISTES DE RÉCEPTEUR DE GLUCAGON, COMPOSITIONS ET LEURS PROCÉDÉS D'UTILISATION
  申请人：SCHERING CORP

  公开号：WO2011119559A1

  公开（公告）日：2011-09-29

  The present invention relates to compounds of the general formula: wherein ring A, ring B, R1, R3, Z, L1, and L2 are selected independently of each other and are as defined herein, to compositions comprising the compounds, and to methods of using the compounds as glucagon receptor antagonists and for the treatment or prevention of type 2 diabetes and conditions related thereto.

  本发明涉及一般式化合物，其中环A、环B、R1、R3、Z、L1和L2彼此独立选择，并如本文所定义，涉及包含该化合物的组合物，以及使用该化合物作为胰高血糖素受体拮抗剂以及用于治疗或预防2型糖尿病及相关疾病的方法。
• [EN] COGNITION ENHANCING COMPOUNDS AND COMPOSITIONS, METHODS OF MAKING, AND METHODS OF TREATING<br/>[FR] COMPOSÉS ET COMPOSITIONS AMÉLIORANT LA COGNITION, MÉTHODES DE PRÉPARATION ET MÉTHODES DE TRAITEMENT
  申请人：MITHRIDION INC

  公开号：WO2012033956A1

  公开（公告）日：2012-03-15

  The invention relates generally to muscarinic agonists, which are useful for stimulating muscarine, receptors and treating cognitive disorders. Included among the muscarinic agonists disclosed herein are oxadiazole derivatives compositions, and preparations thereof. Methods of synthesizing oxadiazole compounds also are provided. This disclosure also relates in part to compositions for enhancing cognitive function in subjects such as humans. The compositions comprising a muscarinic agonist or a pharma.ceutically suitable form thereof. This disclosure relates in part to methods of treating animals such as humans by administering such compositions.

  该发明通常涉及对可用于刺激肌碱受体和治疗认知障碍的肌碱激动剂。本文披露的肌碱激动剂包括噁唑二唑衍生物组合物及其制剂。还提供了合成噁唑二唑化合物的方法。本公开还涉及部分用于增强诸如人类等受试者认知功能的组合物。该组合物包括肌碱激动剂或其药学适宜形式。本公开还涉及通过给予这种组合物来治疗动物如人类的方法。
• [EN] SPIRO-IMIDAZOLONE DERIVATIVES AS GLUCAGON RECEPTOR ANTAGONISTS<br/>[FR] DÉRIVÉS DE SPIRO-IMIDAZOLONE UTILISÉS EN TANT QU'ANTAGONISTES DES RÉCEPTEURS DU GLUCAGON
  申请人：SCHERING CORP

  公开号：WO2010039789A1

  公开（公告）日：2010-04-08

  The present invention relates to compounds of the general formula: (I) wherein ring A, ring B, R1, R3, Z, L1, and L2 are selected independently of each other and are as defined herein, to compositions comprising the compounds, and to methods of using the compounds as glucagon receptor antagonists and for the treatment or prevention of type 2 diabetes and conditions related thereto.

  本发明涉及一般式为（I）的化合物，其中环A，环B，R1，R3，Z，L1和L2彼此独立选择并定义如下，以及包含这些化合物的组合物和将这些化合物用作胰高血糖素受体拮抗剂以及治疗或预防2型糖尿病及相关疾病的方法。
• HANAI, KAZUHIKO;KUWAE, AKIO, J. LABELL. COMPOUNDS AND RADIOPHARM., 25,(1988) N 2, 217-224
  作者：HANAI, KAZUHIKO、KUWAE, AKIO

  DOI：——

  日期：——