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methyl (2'S,3'S)-5-O-cinnamoyl-1-O-methyl-3-O,4-O-(2',3'-dimethoxybutane-2',3'-diyl)quinate | 943768-46-5

中文名称
——
中文别名
——
英文名称
methyl (2'S,3'S)-5-O-cinnamoyl-1-O-methyl-3-O,4-O-(2',3'-dimethoxybutane-2',3'-diyl)quinate
英文别名
——
methyl (2'S,3'S)-5-O-cinnamoyl-1-O-methyl-3-O,4-O-(2',3'-dimethoxybutane-2',3'-diyl)quinate化学式
CAS
943768-46-5
化学式
C24H32O9
mdl
——
分子量
464.513
InChiKey
MMMNSCJJGLMIDM-MBOURBCSSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    2.47
  • 重原子数:
    33.0
  • 可旋转键数:
    7.0
  • 环数:
    3.0
  • sp3杂化的碳原子比例:
    0.58
  • 拓扑面积:
    98.75
  • 氢给体数:
    0.0
  • 氢受体数:
    9.0

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    描述:
    methyl (2'S,3'S)-5-O-cinnamoyl-1-O-methyl-3-O,4-O-(2',3'-dimethoxybutane-2',3'-diyl)quinate盐酸 作用下, 以 乙腈 为溶剂, 以11%的产率得到5-O-cinnamoyl-1-O-methylquinic acid
    参考文献:
    名称:
    Synthesis of Designed Acylquinic Acid Derivatives Involved in Blue Color Development of Hydrangea and Their Co-pigmentation Effect
    摘要:
    DOI:
    10.3987/com-06-s(k)6
  • 作为产物:
    参考文献:
    名称:
    Essential structure of co-pigment for blue sepal-color development of hydrangea
    摘要:
    Blue sepal-color of Hydrangea macrophylla might be due to a supramolecular metal-complex pigment consisting of delphinidin 3-glucoside (1), co-pigments (5-O-caffeoylquinic acid (2), and/or 5-O-p-coumaroylquinic acid (3)) and Al3+ in an aqueous solution around pH 4.0. To clarify the mechanism of blue sepal-color development of hydrangea, we tried to reproduce the blue color in vitro by mixing 1 with designed synthetic co-pigments in the presence of Al3+ at pH 4.0. We at first succeeded in clarifying the essential functional structure in the co-pigment that could form the stable blue solution. Here, we present the structure of the blue pigment caused by an Al-complex coordinating of I at ortho-dihydroxyl groups of the B-ring, 1-hydroxy, 1-carboxylic acid, and the carbonyl residue in the ester at 5-position of 2 and/or 3. The hydrophobic interaction between the aromatic acyl residue at 5-position and the nucleus of 1 may also contribute to stabilize the complex. (c) 2005 Elsevier Ltd. All rights reserved.
    DOI:
    10.1016/j.tetlet.2005.07.146
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