双(4-硝基苯基)磷酸酯 水合物 | 97202-93-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磷酸及其衍生物
• 中文名称: 双(4-硝基苯基)磷酸酯 水合物
• 中文别名: 双(4-硝基苯基)磷酸酯水合物
• 英文名称: bis(p-nitrophenyl) phosphoric acid hydrate
• 英文别名: bis(p-nitrophenyl)phosphate monohydrate；oxidanium;bis(4-nitrophenyl) phosphate
• CAS: 97202-93-2；66777-94-4
• 化学式: C₁₂H₉N₂O₈P*H₂O
• 分子量: 358.201
• InChiKey: AJCYEUQRBLMJDI-UHFFFAOYSA-N

物化性质

• 熔点：
  171-174 °C

计算性质

• 辛醇/水分配系数(LogP)：
  2.24
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  148
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  双(4-硝基苯基)磷酸酯 水合物 、 [copper(II)(4-methyl-1-(quinol-2-ylmethyl)-1,4-diazacycloheptane)dichloride)] 以 甲醇 为溶剂， 以65%的产率得到[copper(II)(4-methyl-1-(quinol-2-ylmethyl)-1,4-diazacycloheptane)(bis(p-nitrophenyl)phosphate)2] monohydrate
  参考文献：
  名称：

  铜（II）配合物与双（对硝基苯基）磷酸酯的相互作用：结构和光谱研究

  摘要：

  摘要当络合物[Cu（L1）（H2O）]（ClO4）2 1时，其中L1 = 4-甲基-1-（吡啶-2-基甲基）-1,4-二氮杂环庚烷和[Cu（L2）Cl2] 2，其中L2 = 4-甲基-1-（喹啉-2-基甲基）-1,4-二氮杂环庚烷与一/两当量的双（对硝基苯基磷酸酯，（p-NO2Ph）2PO2，BNP）相互作用，不水解观察到BNP的增加。从溶液中得到铜（II）配合物的加合物[Cu2（L1）2（（p-NO2Ph）2PO2）2]-（ClO4）2 3和[Cu（L2）（（p-NO2Ph）2PO2）2]· H 2 O 4已被分离出来并在结构上进行了表征。3的X射线晶体结构包含两个由两个BNP分子桥接的Cu（L1）单元。Cu···Cu的距离（5.1 A）表明没有Cu–Cu相互作用。另一方面，配合物4是单核的，具有通过磷酸氧配位至3N配体以及BNP分子的Cu（II）。三角指数（τ，0。37）对4的观测值很

  DOI：

  10.1016/j.ica.2011.02.030
• 作为试剂：
  描述：

  tert-Butyldimethylsilyl 2-azido-2-deoxy-β-lactoside 在 双(4-硝基苯基)磷酸酯 水合物 、 四丁基碘化铵 、 二正丁基氧化锡 作用下， 以 丙酮 为溶剂， 反应 57.0h， 生成 tert-butyldimethylsilyl 4-O-(3-O-allyl-4,6-O-isopropylidene-β-D-galactopyranosyl)-2-azido-2-deoxy-β-D-glucopyranoside
  参考文献：
  名称：

  Jung, Karl-Heinz; Hoch, Monika; Schmidt, Richard R., Liebigs Annalen der Chemie, 1989, p. 1099 - 1106

  摘要：

  DOI：

文献信息

• Zinc Complex Chemistry of N,N,O Ligands Providing a Hydrophobic Cavity
  作者：Florian Gross、Heinrich Vahrenkamp

  DOI：10.1021/ic050042u

  日期：2005.5.1

  forms labile halide, p-nitrophenolate, and pyridine complexes. Triethylamine converts the aqua complexes to the labile hydroxides L2Zn-OH and L3Zn-OH, and in polar media [L3Zn-OH2]+ seems to be in equilibrium with L3Zn-OH. The hydroxides, but not the water complexes, effect the hydrolytic cleavage of tris(p-nitrophenyl) phosphate to bis(p-nitrophenyl) phosphate. The kinetic investigation of the cleavage

  合成了三个新的高度取代的双（2-吡啶甲基）（2-羟基苄基）胺配体，并探索了其仿生锌配合物的化学性质。它们在苯环的3和5位上具有叔丁基取代基，并且在其6位上带有一个苯基（HL2），两个甲基（HL3）或两个苯基（HL4）。吡啶环。他们与水合高氯酸锌的反应产生了三种截然不同的复杂类型。L2形成三角-双锥体水基络合物，L3形成正方形-锥体水基络合物。L4上的取代基没有留下水配体的空间，所得的锌络合物是具有空位配位点的三角-单锥体。L2Zn和L3Zn单元上的水配体可以被阴离子卤化物，硫氰酸盐，对硝基苯酚盐，苯甲酸盐取代，有机磷酸酯以及不带电荷的吡啶配体 L4Zn单元形成不稳定的卤化物，对硝基苯酚盐和吡啶配合物。三乙胺将水络合物转化为不稳定的氢氧化物L2Zn-OH和L3Zn-OH，在极性介质中[L3Zn-OH2] +似乎与L3Zn-OH处于平衡状态。氢氧化物而不是水络合物影响磷酸三（对硝基苯基）酯水解
• N6-bicycloadenosines
  申请人：WARNER-LAMBERT COMPANY

  公开号：EP0181128A2

  公开（公告）日：1986-05-14

  There are disclosed N6-Bicycloadenosines of the formula (I) its individual diastereomers or mixtures thereof, or a pharmaceutically acceptable acid addition salt thereof; wherein R, is of formula in which NH- is either endo or exo; ----- is a double or single bond; n is zero, one, or two; A and 8 are either both hydrogen or both methyl; D and E are also either both hydrogen or both methyl; C is hydrogen or methyl; with the proviso that when D and E are methyl then A and B are both hydrogen and C is methyl, but when D and E are hydrogen then A, B, and C are all hydrogen or all methyl; X is -C(CH3)2-, -CH2-, -CH2CH2-, or -CH=CH-; R2 is hydrogen, halogen, SR where R is hydrogen or lower alkyl, NRjRii where R' and R" are independently hydrogen, lower alkyl, phenyl or phenyl substituted by lower alkyl, lower alkoxy, halogen, or trifluoromethyl; R2' and R3' are independently hydrogen, lower alkanoyl, benzoyl, or benzoyl substituted by lower alkyl, lower alkoxy, halogen, or triflouoromethyl, or, when taken together, R2' and R3' may be lower alkylidene; and R6' is halogen, hydrogen or R'5O where R5' is hydrogen, lower alkanoyl, benzoyl, or benzoyl substituted by lower alkyl, lower alkoxy, halogen, or trifluoromethyl; and the NH- is attached to either one or the other of the adjacent carbons in the radical IIB. Process for producing the compounds, pharmaceutical compositions containing the compositions and methods for using the compounds are also described. The compounds have highly desirable antiinflammatory and analgesic activity.

  公开了式 (I) 的 N6-双加载烯苷 其单个非对映异构体或它们的混合物，或其药学上可接受的酸加成盐；其中 R 式为 其中 NH- 是内键或外键； ----- 是双键或单键； n 为 0、1 或 2； A 和 8 要么都是氢，要么都是甲基；D 和 E 也要么都是氢，要么都是甲基；C 是氢或甲基；但当 D 和 E 都是甲基时，A 和 B 都是氢，C 是甲基，但当 D 和 E 都是氢时，A、B 和 C 都是氢或都是甲基； X 是-C(CH3)2-、-CH2-、- -或-CH=CH-； R2 是氢、卤素、SR（其中 R 是氢或低级烷基）、NRjRii（其中 R' 和 R" 独立地是氢、低级烷基、苯基或被低级烷基、低级烷氧基、卤素或三氟甲基取代的苯基）； R2' 和 R3' 独立地是氢、低级烷酰基、苯甲酰基或被低级烷基、低级烷氧基、卤素或三氟甲基取代的苯甲酰基，或者，当 R2' 和 R3' 合在一起时，可以是低级亚烷基；以及 R6'是卤素、氢或 R'5O，其中 R5'是氢、低级烷酰基、苯甲酰基或被低级烷基、低级烷氧基、卤素或三氟甲基取代的苯甲酰基；并且 NH- 连接到自由基 IIB 中相邻碳的一个或另一个上。此外，还描述了生产这些化合物的工艺、含有这些化合物的药物组合物以及使用这些化合物的方法。 这些化合物具有非常理想的抗炎和镇痛活性。
• N6-substituted adenosines
  申请人：WARNER-LAMBERT COMPANY

  公开号：EP0179667A2

  公开（公告）日：1986-04-30

  There is disclosed a compound of the following general formula (I): its diastereomer, or a pharmaceutically acceptable acid addition salt thereof; wherein R1 is of the formula or in which; n is an integer of from one to four; Z is hydrogen, lower alkyl or hydroxy; Y is hydrogen, lower alkyl, or OR where R is hydrogen, lower alkyl or lower alkanoyl; A is a bond or a straight or branched alkylene of from one to four carbon atoms, with the proviso that A cannot be a bond when R1 is of Formula II and n is one; X and X' are each, independently, hydrogen, lower alkyl, lower alkoxy, hydroxy, lower alkanoyl, nitro, trifluoromethyl, halogen, amino, monolower-alkyl or diloweralkylamino, or when taken X and X' together are a methylenedioxy group; R2 is a) hydrogen, b) halogen, c) NR'R" where R' and R" are independently hydrogen, lower alkyl, phenyl, or phenyl substituted by lower alkyl, lower alkoxy, halogen, or trifluoromethyl, d) SR'" where R" is hydrogen, lower alkyl, lower alkanoyl, benzoyl, or phenyl; R'2, R'3 and R'e are each, independently, hydrogen, alkanoyl having two to twelve carbon atoms, inclusive, in a straight or branched alkyl chain, benzoyl, or benzoyl substituted by lower alkyl, lower alkoxy, halogen, or R'2 and R'3 taken together are a five- membered ring having a total of up to twenty carbons; or R'e is, independently, a phosphate, hydrogen, or dihydrogen phosphate, or an alkali metal or ammonium, or dialkali or diammonium salt thereof; with the proviso that overall when R1 is II and X' X', Y, and Z are hydrogen, or lower alkyl then n cannot be two. The novel N6-substituted adenosines have desirable ratio of affinities at A1 or A2 receptors and highly desirable central nervous system and cardiovascular activities, such as analgesic, antipsychotic, sedative, or antihypertensive as well as immunoinflammatory activity.

  本发明公开了一种通式（I）如下的化合物： 其非对映异构体，或其药学上可接受的酸 加成盐； 其中 R1 为式 或 其中 n 是 1 到 4 的整数； Z 是氢、低级烷基或羟基； Y 是氢、低级烷基或 OR，其中 R 是氢、低级烷基或低级烷酰基； A 是键或 1 至 4 个碳原子的直链或支链亚烷基，但当 R1 为式 II 且 n 为 1 时，A 不能为键； X和X'各自独立地为氢、低级烷基、低级烷氧基、羟基、低级烷酰基、硝基、三氟甲基、卤素、氨基、单低级烷基或稀低烷基氨基，或当X和X'合在一起时为亚甲基二氧基； R2 是 a) 氢，b) 卤素，c) NR'R"，其中 R' 和 R "独立地是氢、低级烷基、苯基或被低级烷基、低级烷氧基、卤素或三氟甲基取代的苯基，d) SR'"，其中 R" 是氢、低级烷基、低级烷酰基、苯甲酰基或苯基； R'2、R'3 和 R'e 各自独立地是氢、在直链或支链烷基中具有 2 至 12 个碳原子的烷酰基、苯甲酰基或被低级烷基、低级烷氧基、卤素取代的苯甲酰基，或 R'2 和 R'3 合在一起是一个总碳数不超过 20 个的五元环；或 R'e 独立地是磷酸、氢或磷酸二氢、或碱金属或铵、或二碱或二铵盐；但总体上，当 R1 是 II 且 X' X'、Y 和 Z 是氢、或低级烷基时，则 n 不能为 2。 新型 N6 取代腺苷在 A1 或 A2 受体上具有理想的亲和力比率，并具有非常理想的中枢神经系统和心血管活性，如镇痛、抗精神病、镇静或抗高血压以及免疫炎症活性。
• N6-substituted deoxyribose analogs of adenosines
  申请人：WARNER-LAMBERT COMPANY

  公开号：EP0181129A2

  公开（公告）日：1986-05-14

  There is disclosed a compound of the following general formula (I) or a pharmaceutically acceptable acid addition salt thereof, wherein R is cycloalkyl having from three to eleven ring members or R is one of the following groups of the formulae in which n is one, two, or three; X and Y are each, independently, H, lower alkyl, hydroxy, lower alkoxy, benzyloxy, nitro, amino or halogen; and Q is of the fomrula: in which Z is CH3, CH2Hal in which Hal stands for a halogen atom or CH2SCH3; and R2' or R3' are each, independently, H, lower alkyl, lower alkanoyl, benzoyl, benzoyl substituted by lower alkyl, lower alkoxy, or halogen or when taken together are lower alkylidene where the hydroxy groups are free or lower alkanoyl or benzoyl esters thereof. Also disclosed are processes for their manufacture, pharmaceutical compositions and methods for using said compounds and compositions. The compounds have highly desirable central nervous system and antihypertensive properties.

  本发明公开了一种通式如下的化合物（I） 或其药学上可接受的酸加成盐，其中 R 是具有三至十一个环成员的环烷基，或 R 是下式中的一个基团 其中 n 为 1、2 或 3；X 和 Y 各自独立地为 H、低级烷基、羟基、低级烷氧基、苄氧基、硝基、氨基或卤素；Q 为下式的基团： 其中 Z是CH3、CH2Hal（其中Hal代表卤素原子）或CH2S ；R2'或R3'各自独立地是H、低级烷基、低级烷酰基、苯甲酰基、被低级烷基、低级烷氧基或卤素取代的苯甲酰基，或者当它们组合在一起时是羟基游离的低级亚烷基或低级烷酰基或苯甲酰基酯。 此外，还公开了其制造工艺、药物组合物以及使用上述化合物和组合物的方法。 这些化合物具有非常理想的中枢神经系统和抗高血压特性。
• Mono- and Dinuclear Zinc Complexes of XDK, H2XDK = m-Xylenediamine Bis(Kemp's triacid imide), and Their Reaction with Phosphate Esters
  作者：Tomoaki Tanase、Joanne W. Yun、Stephen J. Lippard

  DOI：10.1021/ic00120a030

  日期：1995.8

  The reaction of Zn(NO3)(2) . 6H(2)O with H(2)XDK and NaOH afforded the mononuclear zinc complex, [Zn(XDK)-(H2O] (1), in good yield. Treatment with pyridine converted complex 1 to [Zn(XDK)(py)(2)]. H2O (2 . H2O), which was characterized by X-ray crystallography (2 . CHCl3: monoclinic, P2(1)/c, a 12.324(4) Angstrom, b = 14.902(3) Angstrom c = 24.674(5) Angstrom, beta = 102.86(3)degrees, V = 4418(2) Angstrom(3), Z = 4, and R = 0.088 and R(w) = 0.089 for 3833 independent reflections having I > 3 sigma(I)). Complex 2 has two Zn-O and two Zn-N bonds at average distances of 2.04 and 2.07 Angstrom, respectively, contributed by a distorted XDK and two pyridine ligands. There is also a longer interaction to a third oxygen atom of the XDK ligand, Zn-O = 2.39 Angstrom. Recrystallization of 2 . H2O from a methanol/pyridine mixed solvent gave Zn(eta(1)-carboxylato)(2)(py)(2)} (2'), which was isolated and structurally characterized (2'. CH3OH: monoclinic, P2(1)/n, a 12.257(2) Angstrom, b = 16.448(2) Angstrom, c = 20.432(3) Angstrom, beta = 103.46(1)degrees, V = 4006.0(9) Angstrom(3), Z = 4, and R = 0.048 and R(w) = 0.054 for 4140 independent reflections with I > 3 sigma(I)). Complex 1 readily reacted with Zn(NO3)(2) . 6H(2)O to give the dizinc complex, [Zn-2(XDK)(NO3)(2)(CH3OH)(H2O)(2)] (3), and a similar reaction in the presence of pyridine gave [Zn-2(XDK)(py)(2)(NO3)(2)]. 2H(2)O (4 . 2H(2)O). Complex 4 was characterized by X-ray crystallography (4 . CH(2)Cl(2)Et(2)O: monoclinic, P2(1)/n, a = 17.938(3) (A)ngstrom, b = 21.232(4) Angstrom, c = 15.436(3) Angstrom, beta = 112.48(1)degrees, V = 5432(2) Angstrom(3), Z = 4, and R = 0.072 and R(w) = 0.082 for 3590 independent reflections with I > 3 sigma(I)). The Zn ... Zn separation is 3.739(2) Angstrom, and both zinc atoms adopt a tetrahedral geometry. When complex 1 was treated with Zn(acac)(2) .2H2O, the asymmetrical dinuclear zinc complex, [Zn-2(XDK)(acac)(2)(CH3-OH)(2)]. H2O (5 . H2O), was obtained in good yield. An X-ray crystallographic analysis revealed a dizinc structure bridged by XDK and acac ligands; one zinc atom has trigonal bipyramidal geometry, and the other, octahedral geometry. The Zn ... Zn interatomic distance is 3.463(1) Angstrom (5: monoclinic, P2(1)/c, a = 17.629(3) Angstrom, b = 12.373(1) Angstrom, c 21.731(4) Angstrom, beta = 90.11(2)degrees, V = 4740(1) Angstrom(3), Z = 4, and R = 0.049 and R(w) = 0.054 for 5137 independent reflections with I > 3 sigma(I)). Reaction of complex 3 with phosphate ester salts NaCRO)(2)PO2}, R = Ph or p-NO2-Ph, yielded the phosphate-bridged dinuclear zinc complexes, [Zn-2(XDK)mu-(RO)(2)PO2}(CH3OH)(2)](NO3) (6a, R = Ph; 6b, R = p-NO(2)Ph), which were further transformed into [Zn-2(XDK)mu-RO)(2)PO2}(py)(2)(NO3) (7a, R = Ph; 7b, R = p-NO(2)Ph) by treatment with pyridine.These phosphate ester-bridged dizinc compounds are structural models for postulated intermediates in the mechanism proposed for phosphate ester hydrolysis by Escherichia coli alkaline phosphatase and DNA polymerase I, both of which contain a pair of zinc atoms in their active sites.