Name: Tegatrabetan
Rating: 5 (10 reviews)

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HIT ID:HIT212035892
Cas No:1227637-23-1
常用名:Tegatrabetan
别名:Tegavivint, BC2059
IUPAC:N-[(9E,10E)-3,6-bis({[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl})-10-(hydroxyimino)-9,10-dihydroanthracen-9-ylidene]hydroxylamine
IUPAC:N-[(9E,10E)-3,6-bis({[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl})-10-(hydroxyimino)-9,10-dihydroanthracen-9-ylidene]hydroxylamine
InChI key:GAPRVZKWPDRAJA-TVRZPQSBSA-N

分子式:C28H36N4O6S2
分子量:588.74
氢键供体数 (HBD):2
氢键受体数 (HBA):8
LogP:4.205055
SMILES:C[C@H]1C[C@@H](C)CN(C1)S(=O)(=O)c1ccc2C(=NO)c3ccc(cc3C(=NO)c2c1)S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 |wD:3.3,1.0,37.41,34.38,(-8,4.62,;-8,3.08,;-9.34,2.31,;-9.34,.77,;-10.67,,;-8,,;-6.67,.77,;-6.67,2.31,;-5.33,,;-4.56,1.33,;-6.1,-1.33,;-4,-.77,;-4,-2.31,;-2.67,-3.08,;-1.33,-2.31,;,-3.08,;,-4.62,;1.33,-5.39,;1.33,-2.31,;2.67,-3.08,;4,-2.31,;4,-.77,;2.67,,;1.33,-.77,;;,1.54,;-1.33,2.31,;-1.33,-.77,;-2.67,,;5.33,,;4.56,1.33,;6.1,-1.33,;6.67,.77,;8,,;9.34,.77,;10.67,,;9.34,2.31,;8,3.08,;8,4.62,;6.67,2.31,)|
SMILES:C[C@H]1C[C@@H](C)CN(C1)S(=O)(=O)c1ccc2C(=NO)c3ccc(cc3C(=NO)c2c1)S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 |wD:3.3,1.0,37.41,34.38,(-8,4.62,;-8,3.08,;-9.34,2.31,;-9.34,.77,;-10.67,,;-8,,;-6.67,.77,;-6.67,2.31,;-5.33,,;-4.56,1.33,;-6.1,-1.33,;-4,-.77,;-4,-2.31,;-2.67,-3.08,;-1.33,-2.31,;,-3.08,;,-4.62,;1.33,-5.39,;1.33,-2.31,;2.67,-3.08,;4,-2.31,;4,-.77,;2.67,,;1.33,-.77,;;,1.54,;-1.33,2.31,;-1.33,-.77,;-2.67,,;5.33,,;4.56,1.33,;6.1,-1.33,;6.67,.77,;8,,;9.34,.77,;10.67,,;9.34,2.31,;8,3.08,;8,4.62,;6.67,2.31,)|

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