[(1R,6R,9S,12S,18S,21S,24S,30R,33S,39S,45S,48S,53R)-18-(2-氨基-2-氧代乙基)-27-苄基-6-氨基甲酰-53-(甘氨酰亚氨基)-45-(4-羟基苄基)-21-[(1R)-1-羟基乙基]-48-(羟基甲基)-24-甲基-8,11,17,20,23,26,29,32,38,44,47,50,52-十三氧代-3,4,55,56-四硫杂-7,10,16,19,22,25,28,31,37,43,46,49,51-十三氮杂五环[28.20.7.0^12,16.0^33,37.0^39,43]庚戊c酮t-9-基]乙酸
[CAS# 216299-21-7]

基本信息

• 产品名称: [(1R,6R,9S,12S,18S,21S,24S,30R,33S,39S,45S,48S,53R)-18-(2-氨基-2-氧代乙基)-27-苄基-6-氨基甲酰-53-(甘氨酰亚氨基)-45-(4-羟基苄基)-21-[(1R)-1-羟基乙基]-48-(羟基甲基)-24-甲基-8,11,17,20,23,26,29,32,38,44,47,50,52-十三氧代-3,4,55,56-四硫杂-7,10,16,19,22,25,28,31,37,43,46,49,51-十三氮杂五环[28.20.7.0^12,16.0^33,37.0^39,43]庚戊c酮t-9-基]乙酸
• 英文名: [(1R,6R,9S,12S,18S,21S,24S,30R,33S,39S,45S,48S,53R)-18-(2-Amino-2-Oxoethyl)-27-Benzyl-6-Carbamoyl-53-(Glycylamino)-45-(4-Hydroxybenzyl)-21-[(1R)-1-Hydroxyethyl]-48-(Hydroxymethyl)-24-Methyl-8,11,17,20 ,23,26,29,32,38,44,47,50,52-Tridecaoxo-3,4,55,56-Tetrathia-7,10,16,19,22,25,28,31,37,43,46,49,51-Tridecaazapentacyclo[28.20.7.0^12,16.0^33,37.0^39,43]Heptapentacont-9-Yl]Acetic Acid
• 别名: α-Conotoxin AuIB
• 分子式: C₆₅H₈₈N₁₇O₂₁S₄
• 分子量: 1572.76
• CAS 登录号: 216299-21-7
• 分子行输入简码 SMILES: C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)NC(=O)CN)C(=O)N[C@H](C(=O)N1)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)CO)C(=O)N)CC(=O)O)CC(=O)N)[C@@H](C)O
• 国际化学标识码 InChI: 1S/C65H89N17O21S4/c1-31-53(91)79-51(32(2)84)62(100)74-39(23-48(67)86)64(102)80-18-6-11-45(80)60(98)72-37(24-50(88)89)55(93)76-41(52(68)90)27-104-106-29-43-59(97)75-40(26-83)56(94)73-38(22-34-14-16-35(85)17-15-34)63(101)82-20-8-13-47(82)65(103)81-19-7-12-46(81)61(99)78-44(30-107-105-28-42(57(95)77-43)70-49(87)25-66)58(96)71-36(54(92)69-31)21-33-9-4-3-5-10-33/h3-5,9-10,14-17,31-32,36-47,51,83-85H,6-8,11-13,18-30,66H2,1-2H3,(H2,67,86)(H2,68,90)(H,69,92)(H,70,87)(H,71,96)(H,72,98)(H,73,94)(H,74,100)(H,75,97)(H,76,93)(H,77,95)(H,78,99)(H,79,91)(H,88,89)/t31-,32+,36?,37-,38-,39?,40-,41?,42-,43-,44-,45-,46-,47-,51-/m0/s1
• 国际化学标识检索码 InChIKey: SVNSCQIKKAACJG-CEJOHLRYSA-N

物理化学性质

• 密度: 1.6±0.1g/cm³ （计算值）
• 沸点: 2035.8±65.0°C at 760 mmHg （计算值）
• 闪点: 1185.0±34.3°C （计算值）
• 折射率: 1.697 （计算值）
• 溶解度: Soluble to 5 mg/ml in water