Name: (22R)-27-Hydroxy-1-oxowitha-2,5,24-trienolide
Rating: 5 (10 reviews)

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结构编辑

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HIT ID:HIT217584441
Cas No:81874-44-4
常用名:(22R)-27-Hydroxy-1-oxowitha-2,5,24-trienolide
常用名:(22R)-27-Hydroxy-1-oxowitha-2,5,24-trienolide
IUPAC:(6R)-6-[(1S)-1-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,6H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one
IUPAC:(6R)-6-[(1S)-1-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,6H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one
InChI key:CCIZLMAOTXVOLS-IUNRESPKSA-N

分子式:C28H38O4
分子量:438.608
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CC=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@]1([H])CC(C)=C(CO)C(=O)O1
SMILES:[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CC=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@]1([H])CC(C)=C(CO)C(=O)O1

(22R)-27-Hydroxy-1-oxowitha-2,5,24-trienolide（睡茄内酯），这种化合物为天然产物，可从盐生植物Datura stramonium的地上部分分离得到。

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