鳍藻毒素-1
Dinophysistoxin 1 · CAS 81720-10-7
- 中文名
- 鳍藻毒素-1
- 中文别名
- 暂无
- 英文名
- Dinophysistoxin 1
- CAS
- 81720-10-7
- CID
- 20055920
- IUPAC 名称
- (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-2-[(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-4-hydroxy-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid
名称与编号
- 中文名
- 鳍藻毒素-1
- 中文别名
- 暂无
- 英文名
- Dinophysistoxin 1
- CAS
- 81720-10-7
- CID
- 20055920
- IUPAC 名称
- (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-2-[(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-4-hydroxy-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid
分子属性
- 分子式
- C45H70O13
- 分子量
- 819 g/mol
- 精确质量
- 818.48164228 Da
- 单同位素质量
- 818.48164228 Da
- XLogP
- 3.8
- 极性表面积
- 183 Ų
- 氢键供体
- 5
- 氢键受体
- 13
- 可旋转键
- 10
- 重原子数
- 58
- 净电荷
- 0
- 结构复杂度
- 1550
结构标识
- InChIKey
- CLBIEZBAENPDFY-HNXGFDTJSA-N
- SMILES
- C[C@@H]1CC[C@]2([C@@H](CCCO2)C)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O
- InChI
- InChI=1S/C45H70O13/c1-25-21-35(56-45(23-25)36(47)13-12-32(55-45)24-42(7,51)41(49)50)26(2)10-11-31-15-17-43(54-31)18-16-34-40(57-43)37(48)30(6)39(53-34)33(46)22-28(4)38-27(3)14-19-44(58-38)29(5)9-8-20-52-44/h10-11,23,26-29,31-40,46-48,51H,6,8-9,12-22,24H2,1-5,7H3,(H,49,50)/b11-10+/t26-,27-,28+,29-,31+,32+,33+,34-,35+,36-,37-,38+,39+,40-,42-,43-,44-,45-/m1/s1