豨莶新甙
[CAS# 125776-03-6]

基本信息

• 产品名称: 豨莶新甙
• 英文名: Neodarutoside
• 别名: (2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-[[7-[2-Hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Ethyl]-1,1,4A,7-Tetramethyl-3,4,4B,5,6,9,10,10A-Octahydro-2H-Phenanthren-2-Yl]Oxy]Tetrahydropyran-3,4,5-Triol; (2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-[[7-[2-Hydroxy-1-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]Ethyl]-1,1,4A,7-Tetramethyl-3,4,4B,5,6,9,10,10A-Octahydro-2H-Phenanthren-2-Yl]Oxy]Tetrahydropyran-3,4,5-Triol; (2R,3R,4S,5S,6R)-2-[[7-[2-Hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Ethyl]-1,1,4A,7-Tetramethyl-3,4,4B,5,6,9,10,10A-Octahydro-2H-Phenanthren-2-Yl]Oxy]-6-Methylol-Tetrahydropyran-3,4,5-Triol
• 分子式: C₃₂H₅₄O₁₃
• 分子量: 646.77
• CAS 登录号: 125776-03-6
• 分子行输入简码 SMILES: [C@@H]5(OC4C(C3C(C1C(=CC(CC1)(C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)C)CC3)(CC4)C)(C)C)O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO
• 国际化学标识码 InChI: 1S/C32H54O13/c1-30(2)19-6-5-15-11-31(3,21(14-35)45-29-27(41)25(39)23(37)18(13-34)43-29)9-7-16(15)32(19,4)10-8-20(30)44-28-26(40)24(38)22(36)17(12-33)42-28/h11,16-29,33-41H,5-10,12-14H2,1-4H3/t16?,17-,18-,19?,20?,21?,22-,23-,24+,25+,26-,27-,28+,29+,31?,32?/m1/s1
• 国际化学标识检索码 InChIKey: NPDAQZUAWDTCIZ-YJCQVRHNSA-N

物理化学性质

• 密度: 1.408g/cm³ （计算值）
• 沸点: 832.766°C at 760 mmHg （计算值）
• 闪点: 457.441°C （计算值）