Name: (Z)-Aldosecologanin (Centauroside)
Rating: 5 (10 reviews)

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HIT ID:HIT103407127
Cas No:471271-55-3;82474-97-3
常用名:(Z)-Aldosecologanin (Centauroside)
常用名:(Z)-Aldosecologanin (Centauroside)
别名:金银花
IUPAC:methyl (2S,3R,4R)-3-ethenyl-4-[(2Z)-4-[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]-1-oxobut-2-en-2-yl]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
IUPAC:methyl (2S,3R,4R)-3-ethenyl-4-[(2Z)-4-[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]-1-oxobut-2-en-2-yl]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
InChI key:MWLKXILGJPSPKZ-LWSBBEHMSA-N

分子式:C34H46O19
分子量:758.723
氢键供体数 (HBD):8
氢键受体数 (HBA):17
LogP:-2.42
SMILES:COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C\C=C(/C=O)[C@H]1[C@@H](C=C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC |c:50,t:4|
SMILES:COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C\C=C(/C=O)[C@H]1[C@@H](C=C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC |c:50,t:4|

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