Name: GL3
Rating: 5 (10 reviews)

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HIT ID:HIT212661496
Cas No:60037-39-0
常用名:GL3
别名:女贞苷G13
IUPAC:methyl (2S,3E,4S)-3-ethylidene-4-(2-{[(2R,3S,4S,5R,6R)-6-{2-[4-({2-[(2S,3E,4S)-3-ethylidene-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]acetyl}oxy)phenyl]ethoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-2-oxoethyl)-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,3E,4S)-3-ethylidene-4-(2-{[(2R,3S,4S,5R,6R)-6-{2-[4-({2-[(2S,3E,4S)-3-ethylidene-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]acetyl}oxy)phenyl]ethoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-2-oxoethyl)-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:SMSRUMQQXKEQCV-NKRYKJGSSA-N

分子式:C48H64O27
分子量:1073.013
氢键供体数 (HBD):11
氢键受体数 (HBA):23
LogP:-2.6624446
SMILES:COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C\C)[C@@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(OC(=O)C[C@H]3\C(=C/C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C3C(=O)OC)cc2)[C@H](O)[C@@H](O)[C@@H]1O |c:64,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(=C\C)[C@@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(OC(=O)C[C@H]3\C(=C/C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C3C(=O)OC)cc2)[C@H](O)[C@@H](O)[C@@H]1O |c:64,t:4|

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