Name: 6-Benzoylheteratisine
Rating: 5 (10 reviews)

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结构编辑

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HIT ID:HIT212661624
Cas No:99759-48-5
常用名:6-Benzoylheteratisine
别名:苯甲酰新异乌头碱, Heteratisan-14-one, 6-(benzoyloxy)-20-ethyl-8-hydroxy-1-methoxy-4-meth
别名:苯甲酰新异乌头碱, Heteratisan-14-one, 6-(benzoyloxy)-20-ethyl-8-hydroxy-1-methoxy-4-meth
IUPAC:(1S,2R,3S,6S,9R,10R,11R,14R,17S,18R,19S)-12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.1^{2,6}.0^{1,11}.0^{3,9}.0^{14,18}]icosan-19-yl benzoate
IUPAC:(1S,2R,3S,6S,9R,10R,11R,14R,17S,18R,19S)-12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.1^{2,6}.0^{1,11}.0^{3,9}.0^{14,18}]icosan-19-yl benzoate
InChI key:XVVZJDDPRFFKTQ-OVBMZHEHSA-N

分子式:C29H37NO6
分子量:495.616
氢键供体数 (HBD):1
氢键受体数 (HBA):5
LogP:2.7699046
SMILES:CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@H]1[C@H]([C@@H](OC(=O)c1ccccc1)[C@H]23)[C@]1(O)CC[C@H]2C[C@@H]4[C@@H]1C(=O)O2 |TLB:6:4:11:14.13,8:11:2.3.4:14.13,26:25:24.14:12,26:25:30.31:33.35,15:14:2.3.4:11,5:4:11:14.13,THB:1:2:11:14.13,14:24:6.7.8:2.3.12,13:25:30.31:33.35,25:13:2.3.4:11,27:25:24.14:12,30:31:24.14:12,31:11:2.3.4:14.13,33:32:24.14:12|
SMILES:CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@H]1[C@H]([C@@H](OC(=O)c1ccccc1)[C@H]23)[C@]1(O)CC[C@H]2C[C@@H]4[C@@H]1C(=O)O2 |TLB:6:4:11:14.13,8:11:2.3.4:14.13,26:25:24.14:12,26:25:30.31:33.35,15:14:2.3.4:11,5:4:11:14.13,THB:1:2:11:14.13,14:24:6.7.8:2.3.12,13:25:30.31:33.35,25:13:2.3.4:11,27:25:24.14:12,30:31:24.14:12,31:11:2.3.4:14.13,33:32:24.14:12|

6-Benzoylheteratisine (Heteratisan-14-one, 6-(benzoyloxy)-20-ethyl-8-hydroxy-1-methoxy-4-meth) 是乌头碱的拮抗剂，乌头碱是天然 Na+通道激活剂。

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