Name: Szechenyine
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214314605
Cas No:96562-88-8
常用名:Szechenyine
别名:牛七碱
IUPAC:(2R,4R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-14-(acetyloxy)-8-ethoxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate
IUPAC:(2R,4R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-14-(acetyloxy)-8-ethoxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate
InChI key:DXAQZKJLRXMIFW-MSIWTVNBSA-N

分子式:C36H51NO11
分子量:673.8
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OCC)(C4[C@H](OC)[C@@]5([H])C11C4N(CC)C[C@]5(COC)[C@@H](C[C@@H]1OC)OC(C)=O)C2[C@]3([H])OC(=O)c1ccccc1 |TLB:22:21:18.15:10.39.1,23:22:20:14.15,15:18:32.30.31:25.22.21,16:15:21:10.39.1,10:14:20:26.25.22,1:20:26.25.22:14.15,2:1:21:18.15,40:39:21:18.15,THB:32:20:26.25.22:14.15,30:26:20:14.15,16:15:20:26.25.22,11:10:21:18.15,42:40:1.2:10.5.8,8:10:21:18.15|
SMILES:[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OCC)(C4[C@H](OC)[C@@]5([H])C11C4N(CC)C[C@]5(COC)[C@@H](C[C@@H]1OC)OC(C)=O)C2[C@]3([H])OC(=O)c1ccccc1 |TLB:22:21:18.15:10.39.1,23:22:20:14.15,15:18:32.30.31:25.22.21,16:15:21:10.39.1,10:14:20:26.25.22,1:20:26.25.22:14.15,2:1:21:18.15,40:39:21:18.15,THB:32:20:26.25.22:14.15,30:26:20:14.15,16:15:20:26.25.22,11:10:21:18.15,42:40:1.2:10.5.8,8:10:21:18.15|

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