Name: Pseudaconitine
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT106699040
Cas No:
常用名:Pseudaconitine
IUPAC:(1S,4R,5S,6S,8R,9R,13R,14R,16S,18R)-8-(acetyloxy)-11-ethyl-5,14-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 3,4-dimethoxybenzoate
IUPAC:(1S,4R,5S,6S,8R,9R,13R,14R,16S,18R)-8-(acetyloxy)-11-ethyl-5,14-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 3,4-dimethoxybenzoate
InChI key:YVPYMQHYESYLIR-FMGLBGNZSA-N

分子式:C36H51NO12
分子量:689.799
氢键供体数 (HBD):2
氢键受体数 (HBA):11
LogP:0.25
SMILES:CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4C1[C@@]3(C1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)c(OC)c5)C1[C@@]4(C[C@@H]3OC)OC(C)=O)[C@H](C[C@H]2O)OC |@:2,TLB:39:34:9.8:13,12:34:19:15.16,4:8:13:34.15.33,43:14:12.9:4.2.3,20:19:34.36.35:15.16,35:34:9.8:13,THB:9:8:45.44.43:13.2.3,10:9:13:34.15.33,14:15:19:34.36.35,15:14:12.9:4.2.3,19:33:9.8:13,37:36:19:15.16|
SMILES:CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4C1[C@@]3(C1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)c(OC)c5)C1[C@@]4(C[C@@H]3OC)OC(C)=O)[C@H](C[C@H]2O)OC |@:2,TLB:39:34:9.8:13,12:34:19:15.16,4:8:13:34.15.33,43:14:12.9:4.2.3,20:19:34.36.35:15.16,35:34:9.8:13,THB:9:8:45.44.43:13.2.3,10:9:13:34.15.33,14:15:19:34.36.35,15:14:12.9:4.2.3,19:33:9.8:13,37:36:19:15.16|

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