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  3. HIT214320493
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HIT214320493
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HIT214320493
  • HIT ID:HIT214320493
  • Cas No:96157-95-8
  • 常用名:Pervicoside B
  • 别名:Neothyoside C
  • IUPAC:[(3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,6S,9S,10S,13S,16S,18R)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic acid sodium
    IUPAC:[(3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5S,6S,9S,10S,13S,16S,18R)-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic acid sodium
  • InChI key:HNQGGWHKNJPYAS-NCWITNHRSA-N
  • 分子式:C54H86NaO25S
  • 分子量:1190.31
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:[Na;v0].[H][C@]12[#6]-[#6][C@@]3([#6])[C@]4([H])[#6]-[#6][C@@]5([H])C([#6])([#6])[#6@H](-[#6]-[#6][C@]5([#6])[#6]4=[#6]-[#6@H](-[#8])[C@]13[#6](=O)-[#8][C@@]2([#6])[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-[#8]-[#6@@H]-1-[#8]-[#6]-[#6@@H](-[#8]S([#8])(=O)=O)-[#6@H](-[#8])-[#6@H]-1-[#8]-[#6@@H]-1-[#8]-[#6@H](-[#6])-[#6@@H](-[#8]-[#6@@H]-2-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8]-[#6@@H]-3-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8]-[#6])-[#6@H]-3-[#8])-[#6@H]-2-[#8])-[#6@H](-[#8])-[#6@H]-1-[#8] |c:22|
    SMILES:[Na;v0].[H][C@]12[#6]-[#6][C@@]3([#6])[C@]4([H])[#6]-[#6][C@@]5([H])C([#6])([#6])[#6@H](-[#6]-[#6][C@]5([#6])[#6]4=[#6]-[#6@H](-[#8])[C@]13[#6](=O)-[#8][C@@]2([#6])[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-[#8]-[#6@@H]-1-[#8]-[#6]-[#6@@H](-[#8]S([#8])(=O)=O)-[#6@H](-[#8])-[#6@H]-1-[#8]-[#6@@H]-1-[#8]-[#6@H](-[#6])-[#6@@H](-[#8]-[#6@@H]-2-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8]-[#6@@H]-3-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8]-[#6])-[#6@H]-3-[#8])-[#6@H]-2-[#8])-[#6@H](-[#8])-[#6@H]-1-[#8] |c:22|
  • Pervicoside B is a triterpene glycoside.
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