Name: Methyllycaconitine citrate
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT214314630
Cas No:351344-10-0
常用名:Methyllycaconitine citrate
别名:甲基牛扁亭柠檬酸盐, MLA
IUPAC:2-hydroxypropane-1,2,3-tricarboxylic acid; [(2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
IUPAC:2-hydroxypropane-1,2,3-tricarboxylic acid; [(2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
InChI key:INBLZNJHDLEWPS-ICCHFUDJSA-N

分子式:C43H58N2O17
分子量:874.934
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:OC(=O)CC(O)(CC(O)=O)C(O)=O.[H][C@@]12C[C@H]3[C@H](OC)[C@]1([H])[C@](O)(C[C@@H]3OC)[C@@]1(O)[C@@H](OC)[C@@]3([H])C22[C@H](CC[C@@]3(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CN(CC)[C@]12[H])OC |TLB:60:59:35:28.30,22:28:35:39.58.59,14:35:39.58.59:28.30,15:14:62:33.30,17:20:62:33.30,THB:36:35:39.58.59:28.30,40:39:35:28.30,59:62:33.30:22.20.14,29:28:35:39.58.59,30:33:58.59.62:36.38.37,31:30:35:39.58.59,31:30:62:22.20.14,23:22:62:33.30,24:22:62:33.30,38:39:35:28.30|
SMILES:OC(=O)CC(O)(CC(O)=O)C(O)=O.[H][C@@]12C[C@H]3[C@H](OC)[C@]1([H])[C@](O)(C[C@@H]3OC)[C@@]1(O)[C@@H](OC)[C@@]3([H])C22[C@H](CC[C@@]3(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CN(CC)[C@]12[H])OC |TLB:60:59:35:28.30,22:28:35:39.58.59,14:35:39.58.59:28.30,15:14:62:33.30,17:20:62:33.30,THB:36:35:39.58.59:28.30,40:39:35:28.30,59:62:33.30:22.20.14,29:28:35:39.58.59,30:33:58.59.62:36.38.37,31:30:35:39.58.59,31:30:62:22.20.14,23:22:62:33.30,24:22:62:33.30,38:39:35:28.30|

Methyllycaconitine citrate (MLA) 是一种可穿过血脑屏障的 α7 神经元烟碱乙酰胆碱受体（α7nAChR）拮抗剂，可用于研究神经系统疾病。

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