Name: Isotoosendanin
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT214320552
Cas No:97871-44-8
常用名:Isotoosendanin
别名:异川楝素, (1S,2S,4R,5S,6R,9S,10S,11R,13R,18S,20R)-20-(acetyloxy)-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,1?.0?,?]icosan-4-yl acetate
别名:异川楝素, (1S,2S,4R,5S,6R,9S,10S,11R,13R,18S,20R)-20-(acetyloxy)-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,1?.0?,?]icosan-4-yl acetate
IUPAC:(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,18S,20R)-20-(acetyloxy)-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0^{1,13}.0^{2,10}.0^{5,9}]icosan-4-yl acetate
IUPAC:(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,18S,20R)-20-(acetyloxy)-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0^{1,13}.0^{2,10}.0^{5,9}]icosan-4-yl acetate
InChI key:GEHGAWHOBGXBGC-MFIPDTIPSA-N

分子式:C30H38O11
分子量:574.623
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12C(=O)C[C@@H](c3ccoc3)[C@]1(C)[C@@H](OC(C)=O)C(=O)[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])[C@@]3(C)C(O)OC[C@@]12[C@@H](O)C[C@H]3OC(C)=O |TLB:32:31:27:36.39.38|
SMILES:[H][C@@]12C(=O)C[C@@H](c3ccoc3)[C@]1(C)[C@@H](OC(C)=O)C(=O)[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])[C@@]3(C)C(O)OC[C@@]12[C@@H](O)C[C@H]3OC(C)=O |TLB:32:31:27:36.39.38|

Isotoosendanin ((1S,2S,4R,5S,6R,9S,10S,11R,13R,18S,20R)-20-(acetyloxy)-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,1?.0?,?]icosan-4-yl acetate) 是一种从楝树 Melia toosendan 果实中分离出的柠檬苦素类天然产物，具有抗炎和镇痛作用。

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