Name: Benzoylmesaconine
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT212658892
Cas No:63238-67-5
常用名:Benzoylmesaconine
别名:苯甲酰新乌头原碱, Mesaconine 14-benzoate
IUPAC:(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-5,7,8,14-tetrahydroxy-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,9R,13R,14R,16S,17S,18R)-5,7,8,14-tetrahydroxy-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:PULWZCUZNRVAHT-JZGNIBISSA-N

分子式:C31H43NO10
分子量:589.682
氢键供体数 (HBD):4
氢键受体数 (HBA):10
LogP:-1.3411537
SMILES:COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC |TLB:6:5:13:9.8,6:5:38.37.36:12,5:7:12.9:29.28.14,36:13:5.4.3:9.8,19:18:14.15:29.33.31,10:9:5.4.3:13,THB:38:3:13:9.8,8:7:38.37.36:12,29:8:5.4.3:13,14:13:5.4.3:9.8,2:3:13:9.8|
SMILES:COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC |TLB:6:5:13:9.8,6:5:38.37.36:12,5:7:12.9:29.28.14,36:13:5.4.3:9.8,19:18:14.15:29.33.31,10:9:5.4.3:13,THB:38:3:13:9.8,8:7:38.37.36:12,29:8:5.4.3:13,14:13:5.4.3:9.8,2:3:13:9.8|

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