氰基-[(1R,2S,3S,4Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-三(2-氨基-2-氧代-乙基)-3,8,13-三(3-氨基-3-氧代-丙基)-17-[3-[2-[[(2R,3S,4R,5S)-5-(5,6-二甲基苯并咪唑-1-基)-4-羟基-2-(羟基甲基)四氢呋喃-3-基]氧基-氧代-磷酰]氧基丙基氨基]-3-氧代-丙基]-1,2,5,7,12,12,15,17-八甲基-8,13,18,19-四氢-3H-咕啉-21-基]钴(1+)
[CAS# 9001-26-7]

基本信息

• 产品名称: 氰基-[(1R,2S,3S,4Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-三(2-氨基-2-氧代-乙基)-3,8,13-三(3-氨基-3-氧代-丙基)-17-[3-[2-[[(2R,3S,4R,5S)-5-(5,6-二甲基苯并咪唑-1-基)-4-羟基-2-(羟基甲基)四氢呋喃-3-基]氧基-氧代-磷酰]氧基丙基氨基]-3-氧代-丙基]-1,2,5,7,12,12,15,17-八甲基-8,13,18,19-四氢-3H-咕啉-21-基]钴(1+)
• 英文名: cyano-[(1R,2S,3S,4Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxo-ethyl)-3,8,13-tris(3-amino-3-oxo-propyl)-17-[3-[2-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-oxido-phosphoryl]oxypropylamino]-3-oxo-propyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-21-yl]cobalt(1+)
• 别名: "Vitamin B12, USP"
• 分子式: C₆₃H₈₈CoN₁₄O₁₄P
• 分子量: 1355.37
• CAS 登录号: 9001-26-7
• EINECS 登录号: 232-592-3
• 分子行输入简码 SMILES: [C@]12(C)[C@@]3([H])[C@H](CC(N)=O)[C@@](C)(CCC(=O)NCC(C)OP(=O)([O-])O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=NC5C=C(C)C(C)=CC4=5)C(C(C)=C4[C@@H](CCC(N)=O)C(C)(C)C(C=C5[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)C(=N5)C(C)=C([C@@H](CCC(N)=O)[C@]1(C)CC(N)=O)N2[Co+]C#N)=N4)=N3 CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])OC(C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](/C(=C(/C7=N/C(=C\C8=N/C(=C(\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)\C)/N6[Co+]C#N)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
• 国际化学标识码 InChI: 1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2/t31?,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
• 国际化学标识检索码 InChIKey: RMRCNWBMXRMIRW-WYVZQNDMSA-L

参考文献

• (1): Susan M. Chemaly. Cobalamins and the spectrochemical series, Dalton Trans., 2008, 5766.