(1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-10',11'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-yl 3-methylbutanoate

• ChemBase编号: 157465
• 分子式: C20H30O7
• 平均质量: 382.448
• 单一同位素质量: 382.1991533
• SMILES: CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]1([C@@H]([C@H]([C@H]([C@]31CO3)O2)O)O)C)CO
• Canonical SMILES: OC[C@]12C[C@H](OC(=O)CC(C)C)C(=C[C@H]1O[C@H]1[C@]3([C@]2(C)[C@H](O)[C@H]1O)CO3)C
• InChI: InChI=1S/C20H30O7/c1-10(2)5-14(22)26-12-7-19(8-21)13(6-11(12)3)27-17-15(23)16(24)18(19,4)20(17)9-25-20/h6,10,12-13,15-17,21,23-24H,5,7-9H2,1-4H3/t12-,13+,15+,16+,17+,18+,19+,20-/m0/s1
• InChIKey: DDAUKBBLCGQHIP-CAVDVMKYSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-10',11'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-yl 3-methylbutanoate
• IUPAC传统名: (1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-10',11'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-yl 3-methylbutanoate
• 别名: 3α,4β,15-三羟基-8α-(3-甲基丁酰氧)-12,13-环氧单端孢霉-9-烯; T-2-三醇 溶液; 3α,4β,15-Trihydroxy-8α-(3-methylbutyryloxy)-12,13-epoxytrichothec-9-ene; T-2-Triol solution; (3α,4β,8α)-12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol 8-(3-Methylbutanoate); 12,13-Epoxytrichothec-9-ene-3α,4β,8α,15-tetrol 8-Isovalerate; Deacetyl HT 2 Toxin; T 2 Triol; Toxin T 2 Triol; Toxin T 3; T-2 Toxin Triol

登记号

• CAS号: 34114-98-2
• EC号: 200-835-2
• PubChem SID: 162251602
• PubChem CID: 13797589

理论计算性质

• Acid pKa: 12.97146
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.13718672
• LogD (pH = 7.4): 0.13718557
• Log P: 0.13718674
• 摩尔折射率: 95.2402 cm^3
• 极化性: 38.517155 Å^3
• 极化表面积: 108.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 42.8 °F; 6 °C

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 11-20/21/22-36
• 安全公开号: 16-36/37
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H302-H312-H319-H332
• GHS警示性声明: P210-P280-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: -20°C

产品相关信息

• 浓度: 50 μg/mL in acetonitrile
• 级别: analytical standard, for environmental analysis

详细说明

Sigma Aldrich - 32913

General description
Certan Vial

Toronto Research Chemicals - T003000

T-2 Toxin Triol is a type-A trichothecene mycotoxin produced by Fusarium, itself a metabolite of T-2 Toxin (T002980).

参考文献

• Steinmetz, W., et al.: Eur. J. Med. Chem., 44, 4485 (2009)
• Vishwanath, V., et al.: Anal. Bioanal. Chem., 395, 1355 (2009)
• Beyer, M., et al.: Mycotox. Res., 25, 41 (2009)