(2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-{(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-{(8S)-9-[(2R,3R,4R,5R,6S)-6-{(2S,3S,4E,6S,9R,10R)-10-[(4R,5S,6R)-6-{(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-{(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-{(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(氨基甲基)-3-羟基四氢-2-呋喃基]乙基}-2,6-二氧杂双环[3.2.1]辛-3-基]-3,4-二羟基-1-戊烯-1-基}-3,4,5-三羟基四氢-2H-吡喃-2-基]-2,8,9,10,17,18,19-七羟基-20-甲基-14-亚甲基-3,5,12-二十一三烯-1-基}-3,4,5-三羟基四氢-2H-吡喃-2-基]-2,3-二羟基丁基}-4,5-二羟基四氢-2H-吡喃-2-基]-2,6,9,10-四羟基-3-甲基-4-癸烯-1-基}-3,4,5,6-四羟基四氢-2H-吡喃-2-基]-8-羟基壬基}-1,3-二甲基-6,8-二氧杂双环[3.2.1]辛-7-基]-1,2,3,4,5-戊A羟基-11-甲基十二碳基}-3,4,5-三羟基四氢-2H-吡喃-2-基]-2,5,8,9-四羟基-N-{(1Z)-3-[(3-羟基丙基)氨基]-3-氧代-1-丙烯-1-基}-3,7-二甲基-6-癸烯酰胺
[CAS 11077-03-5]

基本信息

• 产品名称: (2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-{(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-{(8S)-9-[(2R,3R,4R,5R,6S)-6-{(2S,3S,4E,6S,9R,10R)-10-[(4R,5S,6R)-6-{(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-{(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-{(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(氨基甲基)-3-羟基四氢-2-呋喃基]乙基}-2,6-二氧杂双环[3.2.1]辛-3-基]-3,4-二羟基-1-戊烯-1-基}-3,4,5-三羟基四氢-2H-吡喃-2-基]-2,8,9,10,17,18,19-七羟基-20-甲基-14-亚甲基-3,5,12-二十一三烯-1-基}-3,4,5-三羟基四氢-2H-吡喃-2-基]-2,3-二羟基丁基}-4,5-二羟基四氢-2H-吡喃-2-基]-2,6,9,10-四羟基-3-甲基-4-癸烯-1-基}-3,4,5,6-四羟基四氢-2H-吡喃-2-基]-8-羟基壬基}-1,3-二甲基-6,8-二氧杂双环[3.2.1]辛-7-基]-1,2,3,4,5-戊A羟基-11-甲基十二碳基}-3,4,5-三羟基四氢-2H-吡喃-2-基]-2,5,8,9-四羟基-N-{(1Z)-3-[(3-羟基丙基)氨基]-3-氧代-1-丙烯-1-基}-3,7-二甲基-6-癸烯酰胺
• 英文名: (2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-{(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-{(8S)-9-[(2R,3R,4R,5R,6S)-6-{(2S,3S,4E,6S,9R,10R)-10-[(4R,5S,6R)-6-{(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-{(2S,3Z,5E,8R,9S, 10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-{(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(Aminomethyl)-3-Hydroxytetrahydro-2-Furanyl]Ethyl}-2,6-Dioxabicyclo[3.2.1]Oct-3-Yl]-3,4-Dihydroxy-1-Pent En-1-Yl}-3,4,5-Trihydroxytetrahydro-2H-Pyran-2-Yl]-2,8,9,10,17,18,19-Heptahydroxy-20-Methyl-14-Methylene-3,5,12-Henicosatrien-1-Yl}-3,4,5-Trihydroxytetrahydro-2H-Pyran-2-Yl]-2,3-Dihydroxybutyl}-4,5-Di Hydroxytetrahydro-2H-Pyran-2-Yl]-2,6,9,10-Tetrahydroxy-3-Methyl-4-Decen-1-Yl}-3,4,5,6-Tetrahydroxytetrahydro-2H-Pyran-2-Yl]-8-Hydroxynonyl}-1,3-Dimethyl-6,8-Dioxabicyclo[3.2.1]Oct-7-Yl]-1,2,3,4,5-Pent Ahydroxy-11-Methyldodecyl}-3,4,5-Trihydroxytetrahydro-2H-Pyran-2-Yl]-2,5,8,9-Tetrahydroxy-N-{(1Z)-3-[(3-Hydroxypropyl)Amino]-3-Oxo-1-Propen-1-Yl}-3,7-Dimethyl-6-Decenamide
• 别名: palytoxin
• 分子式: C₁₂₉H₂₂₃N₃O₅₄
• 分子量: 2680.14
• CAS 登录号: 11077-03-5
• 分子行输入简码 SMILES: C[C@H]1C[C@@]2([C@H](O[C@](C1)(O2)CCCCCCC[C@@H](C[C@@H]3[C@@H]([C@H]([C@H]([C@@](O3)(C[C@@H]([C@@H](C)/C=C/[C@H](CC[C@H]([C@H](C4C[C@H]([C@@H]([C@H](O4)C[C@H]([C@@H](C[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C[C@@H](/C=C\C=C\C[C@H]([C@@H]([C@@H](C/C=C\C(=C)CC[C@@H]([C@H]([C@@H]([C@H](C)C[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)/C=C\[C@H]([C@@H](C[C@@H]7C[C@@H]8C[C@H](O7)[C@H](O8)CC[C@@H]9[C@@H](C[C@H](O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)C[C@@H](C)CCCCC[C@H]([C@@H]([C@@H]([C@H]([C@@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)C[C@@H]([C@@H](/C(=C/[C@@H](C[C@@H](C)[C@@H](C(=O)N/C=C\C(=O)NCCCO)O)O)/C)O)O)O)O)O)O)O)O)O)O)C
• 国际化学标识码 InChI: 1S/C129H223N3O54/c1-62(29-33-81(143)108(158)103(153)68(7)47-93-111(161)117(167)110(160)91(180-93)36-35-76(138)82(144)51-73-50-74-53-92(178-73)90(177-74)38-37-89-85(147)52-75(61-130)179-89)23-20-28-78(140)105(155)77(139)26-18-13-16-25-70(135)48-94-112(162)118(168)113(163)97(181-94)55-84(146)83(145)54-95-107(157)87(149)57-96(182-95)106(156)80(142)34-32-69(134)31-30-65(4)88(150)60-129(176)125(174)123(173)115(165)99(184-129)49-71(136)24-15-10-9-11-19-40-128-59-64(3)58-127(8,186-128)100(185-128)44-63(2)22-14-12-17-27-79(141)109(159)116(166)120(170)122(172)124-121(171)119(169)114(164)98(183-124)56-86(148)102(152)66(5)45-72(137)46-67(6)104(154)126(175)132-42-39-101(151)131-41-21-43-133/h13,16,18,20,23,25,30-31,35-36,39,42,45,63-65,67-100,102-125,133-150,152-174,176H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-38,40-41,43-44,46-61,130H2,2-8H3,(H,131,151)(H,132,175)/b18-13+,23-20-,25-16-,31-30+,36-35-,42-39-,66-45+/t63-,64-,65-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90+,91+,92-,93+,94-,95+,96?,97+,98+,99+,100+,102+,103+,104-,105-,106+,107-,108+,109-,110+,111-,112-,113+,114-,115-,116-,117-,118+,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1
• 国际化学标识检索码 InChIKey: CWODDUGJZSCNGB-VTRFNGFGSA-N

物理化学性质

• 密度: 1.4±0.1g/cm³ （计算值）
• 折射率: 1.607 （计算值）

参考文献

• (1): Adam Nelson. The development of strategies and methods for the synthesis of biologically active compounds, New J. Chem., 2004, 28, 771.