Name: Flaconitine
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212664579
Cas No:77181-26-1
常用名:Flaconitine
别名:乙酰乌头碱, Acetylaconitine, 3-Acetylaconitine
别名:乙酰乌头碱, Acetylaconitine, 3-Acetylaconitine
IUPAC:(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8,14-bis(acetyloxy)-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:(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8,14-bis(acetyloxy)-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:RIPYIJVYDYCPKW-ZKOMTNSFSA-N

分子式:C36H49NO12
分子量:687.783
氢键供体数 (HBD):2
氢键受体数 (HBA):10
LogP:-0.10209498
SMILES:CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2OC(C)=O)OC |TLB:1:2:9.12:14,10:9:2.3.4:14,31:30:15.16:19,36:35:15.16:19,38:37:15.16:19,40:14:2.3.4:9.12,42:4:9.12:14,THB:5:4:9.12:14,12:30:15.16:19,15:14:2.3.4:9.12,30:12:2.3.4:14|
SMILES:CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2OC(C)=O)OC |TLB:1:2:9.12:14,10:9:2.3.4:14,31:30:15.16:19,36:35:15.16:19,38:37:15.16:19,40:14:2.3.4:9.12,42:4:9.12:14,THB:5:4:9.12:14,12:30:15.16:19,15:14:2.3.4:9.12,30:12:2.3.4:14|

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