Name: Crassicauline A
Rating: 5 (10 reviews)

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HIT ID:HIT101462534
Cas No:79592-91-9
常用名:Crassicauline A
别名:粗茎乌头碱甲, Crassicauline I
IUPAC:(1S,2R,3R,4R,5S,6S,8R,10R,13S,16S,17R,18R)-8-(acetyloxy)-11-ethyl-5-hydroxy-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 4-methoxybenzoate
IUPAC:(1S,2R,3R,4R,5S,6S,8R,10R,13S,16S,17R,18R)-8-(acetyloxy)-11-ethyl-5-hydroxy-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 4-methoxybenzoate
InChI key:GAZDXIGXYWVWQX-KUTXNVDNSA-N

分子式:C35H49NO10
分子量:643.774
氢键供体数 (HBD):1
氢键受体数 (HBA):11
LogP:1.755000000000000e+000
SMILES:CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccc(OC)cc7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)C([C@H](OC)[C@H]23)[C@@H]14 |@:2,TLB:19:18:31.33.32:15.14,10:13:41.40:4.2.3,8:4:13:41.40,5:4:13:41.40,42:41:13:4.2.3,THB:31:40:13:4.2.3,14:13:41.40:4.2.3,4:44:31.30.14:45,41:44:10.9.8:45.2.3,42:41:31.30.14:45,1:2:13:41.40|
SMILES:CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccc(OC)cc7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)C([C@H](OC)[C@H]23)[C@@H]14 |@:2,TLB:19:18:31.33.32:15.14,10:13:41.40:4.2.3,8:4:13:41.40,5:4:13:41.40,42:41:13:4.2.3,THB:31:40:13:4.2.3,14:13:41.40:4.2.3,4:44:31.30.14:45,41:44:10.9.8:45.2.3,42:41:31.30.14:45,1:2:13:41.40|

Crassicauline A (Crassicauline I) 是一种乌头根中具有生物活性的生物碱。它对赤拟谷盗成虫具有拒食剂作用，其 EC50=1134.5 ppm。

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