2571-22-4
中文名称
羟基马桑毒内酯
英文名称
TUTIN
CAS
2571-22-4
分子式
C15H18O6
分子量
294.3
MOL 文件
2571-22-4.mol
结构式
基本信息
中文别名
羟基马桑毒素
羟基马桑内酯
羟基马桑毒内酯
羟基马桑内酯
羟基马桑毒内酯
英文别名
Tutu
TUTIN
Tutine
Toot poison
(7R,8R)-1aβ,1b,5,6,6a,7aβ-Hexahydro-1bα,6β-dihydroxy-6aα-methyl-8-(1-methylethenyl)spiro[2α,5α-methano-7H-oxireno[3,4]cyclopent[1,2-d]oxepine-7,2'-oxiran]-3(2H)-one
Spiro[2,5-methano-7H-oxireno[3,4]cyclopent[1,2-d]oxepin-7,2'-oxiran]-3(2H)-one, hexahydro-1b,6-dihydroxy-6a-methyl-8-(1-methylethenyl)-, (1aS,1bR,2S,2'R,5R,6S,6aR,7aR,8R)-
Spiro(2,5-methano-7H-oxireno(3,4)cyclopent(1,2-D)oxepin-7,2'-oxiran)-3(2ah)-one, 1A-beta,1B,5A,6,6A,7A-beta-hexahydro-1B-alpha,6-beta-dihydroxy-8A-isopropenyl-6A-alpha-methyl-
(1As-(1aalpha,1bbeta,2beta,5beta,6alpha,6abeta,7beta,7aalpha,8S*))-hexahydro-1B,6-dihydroxy-6A-methyl-8-(1-methylethenyl)spiro(2,5-methano-7H-oxireno(3,4)cyclopent(1,2-D)oxepin-7,2'-oxiran)-3(2alpha H)-one
TUTIN
Tutine
Toot poison
(7R,8R)-1aβ,1b,5,6,6a,7aβ-Hexahydro-1bα,6β-dihydroxy-6aα-methyl-8-(1-methylethenyl)spiro[2α,5α-methano-7H-oxireno[3,4]cyclopent[1,2-d]oxepine-7,2'-oxiran]-3(2H)-one
Spiro[2,5-methano-7H-oxireno[3,4]cyclopent[1,2-d]oxepin-7,2'-oxiran]-3(2H)-one, hexahydro-1b,6-dihydroxy-6a-methyl-8-(1-methylethenyl)-, (1aS,1bR,2S,2'R,5R,6S,6aR,7aR,8R)-
Spiro(2,5-methano-7H-oxireno(3,4)cyclopent(1,2-D)oxepin-7,2'-oxiran)-3(2ah)-one, 1A-beta,1B,5A,6,6A,7A-beta-hexahydro-1B-alpha,6-beta-dihydroxy-8A-isopropenyl-6A-alpha-methyl-
(1As-(1aalpha,1bbeta,2beta,5beta,6alpha,6abeta,7beta,7aalpha,8S*))-hexahydro-1B,6-dihydroxy-6A-methyl-8-(1-methylethenyl)spiro(2,5-methano-7H-oxireno(3,4)cyclopent(1,2-D)oxepin-7,2'-oxiran)-3(2alpha H)-one
所属类别
生物化工：中草药成分
物理化学性质
| 熔点 | 209-212°; mp 204-205° (Wakamatsu) |
| 比旋光度 | D20 +9.25° (alc); D17 +13.9° (c = 0.75, methanol) |
| 沸点 | 356.07°C (rough estimate) |
| 密度 | 1.1975 (rough estimate) |
| 折射率 | 1.4359 (estimate) |
| 储存条件 | -20°C |
| 酸度系数(pKa) | 12.83±0.70(Predicted) |
| 主要应用 | cleaning products cosmetics food and beverages personal care |
| InChI | 1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1 |
| InChIKey | CCAZWUJBLXKBAY-ULZPOIKGSA-N |
| SMILES | O1[C@@]2([C@@H]3O[C@@H]3[C@@]4([C@]2([C@@H]([C@@H]5OC(=O)[C@H]4[C@@H]5C(=C)C)O)C)O)C1 |
| LogP | 1.380 (est) |
安全数据
| 危险性符号(GHS) |  GHS06 |
| 警示词 | 危险 |
| 危险性描述 | H301 |
| 防范说明 | P264-P270-P301+P310-P321-P330-P405-P501 |
| WGK Germany | WGK 2 |
| 存储类别 | 3 - Flammable liquids |
| 危险性类别 | Acute Tox. 4 Dermal Acute Tox. 4 Inhalation Acute Tox. 4 Oral Eye Irrit. 2 Flam. Liq. 2 |
| 毒性 | LD50 i.p. in female mice: 3.0 mg/kg (Jarboe) |