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  3. HIT212711601
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HIT212711601
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HIT212711601
  • HIT ID:HIT212711601
  • Cas No:39868-96-7
  • 常用名:Clorobiocin
  • 别名:RP-18631, RP18631, RP 18631
  • IUPAC:(3R,4S,5R,6S)-6-({8-chloro-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylate
    IUPAC:(3R,4S,5R,6S)-6-({8-chloro-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylate
  • InChI key:FJAQNRBDVKIIKK-LFLQOBSNSA-N
  • 分子式:C35H37ClN2O11
  • 分子量:697.13
  • 氢键供体数 (HBD):5
  • 氢键受体数 (HBA):9
  • LogP:4.941601
  • SMILES:CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C |wU:2.1,15.16,wD:3.3,13.14,(-6.67,-2.31,;-5.33,-3.08,;-4,-2.31,;-2.67,-3.08,;-2.67,-4.62,;-4,-5.39,;-5.33,-4.62,;-4,-6.93,;-2.76,-7.84,;-3.23,-9.3,;-4.77,-9.3,;-5.68,-10.55,;-5.25,-7.84,;-1.33,-2.31,;,-3.08,;-1.33,-.77,;;1.33,-.77,;1.33,-2.31,;2.67,-3.08,;4,-2.31,;5.33,-3.08,;5.33,-4.62,;6.67,-2.31,;8,-3.08,;9.34,-2.31,;9.34,-.77,;10.67,-3.08,;10.67,-4.62,;12,-5.39,;13.34,-4.62,;14.67,-5.39,;13.34,-3.08,;14.67,-2.31,;16,-3.08,;17.34,-2.31,;18.67,-3.08,;17.34,-.77,;12,-2.31,;6.67,-.77,;8,,;5.33,,;4,-.77,;2.67,,;2.67,1.54,;-2.67,,;-4,-.77,;-5.52,-1.04,;-4.53,.68,)|
    SMILES:CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C |wU:2.1,15.16,wD:3.3,13.14,(-6.67,-2.31,;-5.33,-3.08,;-4,-2.31,;-2.67,-3.08,;-2.67,-4.62,;-4,-5.39,;-5.33,-4.62,;-4,-6.93,;-2.76,-7.84,;-3.23,-9.3,;-4.77,-9.3,;-5.68,-10.55,;-5.25,-7.84,;-1.33,-2.31,;,-3.08,;-1.33,-.77,;;1.33,-.77,;1.33,-2.31,;2.67,-3.08,;4,-2.31,;5.33,-3.08,;5.33,-4.62,;6.67,-2.31,;8,-3.08,;9.34,-2.31,;9.34,-.77,;10.67,-3.08,;10.67,-4.62,;12,-5.39,;13.34,-4.62,;14.67,-5.39,;13.34,-3.08,;14.67,-2.31,;16,-3.08,;17.34,-2.31,;18.67,-3.08,;17.34,-.77,;12,-2.31,;6.67,-.77,;8,,;5.33,,;4,-.77,;2.67,,;2.67,1.54,;-2.67,,;-4,-.77,;-5.52,-1.04,;-4.53,.68,)|
  • Clorobiocin is an aminocoumarin antibacterial that suppresses the enzyme DNA gyrase.
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    ¥ 23,450.00
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