22571-95-5 (聚合草素,Symphytine)

CAS号:
22571-95-5
中文名称:
聚合草素
英文名称:
Symphytine
分子式:
C20H31NO6
分子量:
381.463246583939
植物源:

聚合草素(22571-95-5)名称与标识符

名称

英文别名:
2-Butenoic acid,2-methyl-,(1R,7aR)-7-[[(2S,3S)-2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy]methyl]-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ylester, (2E)-;(1R,7aR)-7-{[(2,3-Dihydroxy-2-isopropylbutanoyl)oxy]methyl}-2,3,5 ,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-2-methyl-2-butenoate;2-Butenoic acid,2-methyl-,(1R,7aR)-7-[[(2S,3S)-2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy]methyl]-2,3,5,7a-tetrahydro-1H-pyr;SYMPHYTINE;(1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-(propan-2-yl)butanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-2-methylbut-2-enoate;2-butenoic acid, 2-methyl-, (1R,7aR)-7-[[[(2S,3S)-2,3-dihydroxy-2-(1-methylethyl)-1-oxobutyl]oxy]methyl]-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, (2E)-;7-Tiglylretronecine viridiflorate;3K8W67TIDS;7-Tiglyl-9-(-)-viridiflorylretronecine;[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate;[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate;(1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-;DTXSID1021297;UNII-3K8W67TIDS;HY-122927;CHEBI:9375;myoscorpine (7-tigloylintermedine);[(7R, 8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5, 6, 7, 8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate;SYMPHYTINE [IARC];SYMPHYTINE (IARC);2-BUTENOIC ACID, 2-METHYL-, (1R,7AR)-7-(((2S,3S)-2,3-DIHYDROXY-2-(1-METHYLETHYL)-1-OXOBUTOXY)METHYL)-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZIN-1-YL ESTER, (2E)-;22571-95-5;(1R,7aR)-7-((((2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl)oxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-2-methylbut-2-enoate;AKOS040754121;2-Butenoic acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, (1R-(1alpha(E),7(2S*,3S*),7abeta))-;7-((2,3-Dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl 2-methyl-2-butenoate (1R-(1alpha(E),7(2S*,3S*),7abeta))-;Q27108367;CS-0090469;Butenoic acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester;DTXCID001297;MVWPTZQHBOWRTF-SMLWLWDZSA-N;(1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-2-methylbut-2-enoate;7-Tiglyl-9-viridiflorylretronecine;SCHEMBL3410796;7-Angeloylrindrine;Symlandine;7-Angelyl-9-(-)-viridiflorylretronecine;7-Angeloylrinderine;O-Demethylheliotrine 7-angelate;

标识符

InChIKey:
MVWPTZQHBOWRTF-SMLWLWDZSA-N
Inchi:
1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m0/s1
SMILES:
O(C(/C(=C/C)/C)=O)[C@@H]1CCN2CC=C(COC([C@@]([C@H](C)O)(C(C)C)O)=O)[C@@H]21

聚合草素(22571-95-5)物化性质

实验特性

  • LogP : 1.12770
  • PSA : 96.3
  • 折射率 : 1.5614 (estimate)
  • 沸点 : 508.85°C (rough estimate)
  • 闪点 : 259.2°C
  • 颜色与性状 : Powder
  • 密度 : 1.2168 (rough estimate)

计算特性

  • 精确分子量 : 381.21523
  • 氢键供体数量 : 2
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 9
  • 同位素质量 : 381.21513771 g/mol
  • 重原子数量 : 27
  • 复杂度 : 640
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 1
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 1.3
  • 拓扑分子极性表面积 : 96.3
  • 分子量 : 381.5

聚合草素(22571-95-5)安全信息

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