Name: Mesaconitine
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

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HIT ID:HIT212658045
Cas No:2752-64-9
常用名:Mesaconitine
别名:新乌头碱；中乌头碱, 新乌碱
IUPAC:(1S,2R,3R,4R,5R,6S,7S,8R,10R,13R,14R,16S,17S,18R)-8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-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,10R,13R,14R,16S,17S,18R)-8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate
InChI key:XUHJBXVYNBQQBD-YXGWHEGISA-N

分子式:C33H45NO11
分子量:631.719
氢键供体数 (HBD):3
氢键受体数 (HBA):10
LogP:-0.90002835
SMILES:COC[C@]12CN(C)[C@@H]3C4[C@H](OC)[C@H]1[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]2O)OC |TLB:3:12:7:14.28.29,6:5:8.9:13,8:7:12:39.40.41,10:9:3.4.5:13,10:9:7:14.28.29,30:29:14.15:18,35:34:14.15:18,37:36:14.15:18,39:13:3.4.5:8.9,41:3:8.9:13,THB:2:3:8.9:13,6:5:12:39.40.41,8:29:14.15:18,14:13:3.4.5:8.9,29:8:3.4.5:13|
SMILES:COC[C@]12CN(C)[C@@H]3C4[C@H](OC)[C@H]1[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]2O)OC |TLB:3:12:7:14.28.29,6:5:8.9:13,8:7:12:39.40.41,10:9:3.4.5:13,10:9:7:14.28.29,30:29:14.15:18,35:34:14.15:18,37:36:14.15:18,39:13:3.4.5:8.9,41:3:8.9:13,THB:2:3:8.9:13,6:5:12:39.40.41,8:29:14.15:18,14:13:3.4.5:8.9,29:8:3.4.5:13|

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