Name: Benzoylhypaconine
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT212658891
Cas No:63238-66-4
常用名:Benzoylhypaconine
别名:苯甲酰次乌头原碱, 苯甲酰次乌头碱, Benzoylhypacoitine
IUPAC:(2R,3R,4R,5R,6S,7S,8R,13S,17R,18R)-5,7,8-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:(2R,3R,4R,5R,6S,7S,8R,13S,17R,18R)-5,7,8-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:MDFCJNFOINXVSU-JIFLBDEVSA-N

分子式:C31H43NO9
分子量:573.683
氢键供体数 (HBD):3
氢键受体数 (HBA):9
LogP:-0.03754868
SMILES:COC[C@@]12CCC(OC)C34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](O)(C([C@H](OC)[C@H]13)C4N(C)C2)[C@@H](O)[C@@H]6OC |TLB:10:9:33.35.3:27.28,25:27:33.35.3:9,27:25:14:10.11,2:3:9:27.28,28:31:32.33.35:4.5.6,THB:39:38:14:10.11,37:36:14:10.11,26:25:14:10.11,34:33:9:27.28,3:31:24.10.25:32,4:3:9:27.28,6:9:33.35.3:27.28,29:28:24.10.25:32,29:28:33.35.3:9|
SMILES:COC[C@@]12CCC(OC)C34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](O)(C([C@H](OC)[C@H]13)C4N(C)C2)[C@@H](O)[C@@H]6OC |TLB:10:9:33.35.3:27.28,25:27:33.35.3:9,27:25:14:10.11,2:3:9:27.28,28:31:32.33.35:4.5.6,THB:39:38:14:10.11,37:36:14:10.11,26:25:14:10.11,34:33:9:27.28,3:31:24.10.25:32,4:3:9:27.28,6:9:33.35.3:27.28,29:28:24.10.25:32,29:28:33.35.3:9|

Benzoylhypaconine (Benzoylhypacoitine) 是来自 Aconitum 中的一种单酯生物碱，也是Aconitum 的主要药理和毒性成分。

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