Name: Aconine
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212664544
Cas No:509-20-6
常用名:Aconine
别名:乌头原碱, Jesaconine
IUPAC:(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-4,5,7,8,14-pentol
IUPAC:(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-4,5,7,8,14-pentol
InChI key:SQMGCPHFHQGPIF-CQMMACFOSA-N

分子式:C25H41NO9
分子量:499.601
氢键供体数 (HBD):5
氢键受体数 (HBA):10
LogP:-3.4796457
SMILES:CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](O)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC |TLB:1:2:9.12:14,10:9:2.3.4:14,23:22:15.16:19,25:24:15.16:19,27:26:15.16:19,29:14:2.3.4:9.12,31:4:9.12:14,THB:5:4:9.12:14,12:22:15.16:19,15:14:2.3.4:9.12,22:12:2.3.4:14|
SMILES:CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](O)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC |TLB:1:2:9.12:14,10:9:2.3.4:14,23:22:15.16:19,25:24:15.16:19,27:26:15.16:19,29:14:2.3.4:9.12,31:4:9.12:14,THB:5:4:9.12:14,12:22:15.16:19,15:14:2.3.4:9.12,22:12:2.3.4:14|

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