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首页 分子通 4-[2-[2-carboxy-5-[3-[3,4-dihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-[(2-oxooxetane-3-carbonyl)oxymethyl]oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-yl]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

4-[2-[2-carboxy-5-[3-[3,4-dihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-[(2-oxooxetane-3-carbonyl)oxymethyl]oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-yl]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

分子结构分类

有机化合物 - 生物碱及其衍生物 - 甜菜碱
中文名称
——
中文别名
——
英文名称
4-[2-[2-carboxy-5-[3-[3,4-dihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-[(2-oxooxetane-3-carbonyl)oxymethyl]oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-yl]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
英文别名
——
4-[2-[2-carboxy-5-[3-[3,4-dihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-[(2-oxooxetane-3-carbonyl)oxymethyl]oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-yl]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid化学式
CAS
——
化学式
C43H46N2O23
mdl
——
分子量
958.8
InChiKey
XXXMTOPIAJMKNV-UHFFFAOYSA-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)：
    -0.4
  • 重原子数：
    68
  • 可旋转键数：
    19
  • 环数：
    7.0
  • sp3杂化的碳原子比例：
    0.44
  • 拓扑面积：
    374
  • 氢给体数：
    10
  • 氢受体数：
    25

同类化合物

betanidin 5-O-glucoside 1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate Amarantin 1-[(2Z)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate (2R)-1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate Betanidin 5-[E-feruloyl-(->5)-apiosyl-(1->2)-glucoside] (2S,4E)-4-[2-[(2S)-2-carboxy-5-[(2S,3R,4S,5S,6R)-6-[[(3R)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxymethyl]-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (2R,4Z)-4-[2-[(2R)-2-carboxy-6-hydroxy-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (2R,4Z)-4-[2-[(2R)-2-carboxy-6-hydroxy-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (2R,4E)-4-[2-[(2R)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (2S,4Z)-4-[2-[(2R)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (4E)-4-[2-[(2S)-2-carboxy-5-[(2S,4S,6R)-3-[(2R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (2S,4E)-4-[2-[(2S)-2-carboxy-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (2S,4E)-4-[2-[(2S)-2-carboxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (2S)-5-[(2S,4S,6R)-3-[(2R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate (2R)-1-[(2Z)-2-(6-carboxy-2-carboxylato-2,3-dihydro-1H-pyridin-1-ium-4-ylidene)ethylidene]-6-oxido-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate (4Z)-4-[2-[(2R)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (2R,4Z)-4-[2-[(2S)-2-carboxy-6-hydroxy-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (4E)-4-[2-[2-carboxy-6-hydroxy-5-[3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid 1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate (4E)-4-[2-[2-carboxy-6-hydroxy-5-[3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid 5-[6-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl]oxy-1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate (4Z)-4-[2-[2-carboxy-5-[6-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid 1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate (4Z)-4-[2-[2-carboxy-5-[3-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (4Z)-4-[2-[2-carboxy-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (4E)-4-[2-[2-carboxy-5-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid 5-[3-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate (4E)-4-[2-[2-carboxy-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (2R)-4-[2-[(2R)-2-carboxy-6-hydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-1-ylidene]ethyl]-2,3-dihydropyridine-2,6-dicarboxylic acid (2S)-1-[(2E)-2-[(2S)-6-carboxy-2-carboxylato-2,3-dihydro-1H-pyridin-1-ium-4-ylidene]ethylidene]-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxylato-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxido-2,3-dihydroindol-1-ium-2-carboxylate betanidin 5-O-sophorobiuronic acid (2R)-1-[(2E)-2-(6-carboxy-2-carboxylato-2,3-dihydro-1H-pyridin-1-ium-4-ylidene)ethylidene]-6-oxido-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate (4E)-4-[2-[(2R)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (2R,4E)-4-[2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid Prebetanin (2S)-4-[2-[(2S)-2-carboxy-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid Iresinin I (2S,4E)-4-[2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (2R,4E)-4-[2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid isobetanin celosianin II (2S)-4-[2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid Bougainvillein-r-I lampranthin II amaranthin 1-[2-(2,6-dicarboxy-1H-pyridin-4-ylidene)ethyl]-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1H-indol-1-ium-2-carboxylate 1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethyl]-5-[3-[3,4-dihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-[(2-oxooxetane-3-carbonyl)oxymethyl]oxan-2-yl]oxy-6-hydroxy-2,3-dihydro-1H-indol-1-ium-2-carboxylate 4-[2-[2-carboxy-5-[3-[3,4-dihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-[(2-oxooxetane-3-carbonyl)oxymethyl]oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-yl]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid 5-[5-(2-carboxyacetyl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethyl]-6-hydroxy-2,3-dihydro-1H-indol-1-ium-2-carboxylate

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