Name: Lappaconitine
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212650638
Cas No:32854-75-4
常用名:Lappaconitine
别名:高乌甲素, (+)-Lappaconitine
IUPAC:(1S,2S,3S,4S,5R,6S,8S,9S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl 2-acetamidobenzoate
IUPAC:(1S,2S,3S,4S,5R,6S,8S,9S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl 2-acetamidobenzoate
InChI key:NWBWCXBPKTTZNQ-BAERZWJTSA-N

分子式:C32H44N2O8
分子量:584.71
氢键供体数 (HBD):3
氢键受体数 (HBA):8
LogP:1.2791553
SMILES:CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14)OC(=O)c1ccccc1NC(C)=O |TLB:5:4:10:25.26,7:10:2.3.4:25.26,29:4:10:25.26,THB:1:2:10:25.26,1:2:5.6.7:27,10:11:14:19.21.22,11:10:2.3.4:25.26,19:25:2.3.4:10,25:28:5.6.7:27|
SMILES:CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14)OC(=O)c1ccccc1NC(C)=O |TLB:5:4:10:25.26,7:10:2.3.4:25.26,29:4:10:25.26,THB:1:2:10:25.26,1:2:5.6.7:27,10:11:14:19.21.22,11:10:2.3.4:25.26,19:25:2.3.4:10,25:28:5.6.7:27|

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