Name: Atovaquone-d4
Rating: 5 (10 reviews)

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HIT ID:HIT212708315
Cas No:2070015-14-2
常用名:Atovaquone-d4
别名:阿托伐醌D4
IUPAC:2-hydroxy-3-[(1r,4r)-4-(4-chlorophenyl)cyclohexyl]-1,4-dihydro(2H4)naphthalene-1,4-dione
IUPAC:2-hydroxy-3-[(1r,4r)-4-(4-chlorophenyl)cyclohexyl]-1,4-dihydro(2H4)naphthalene-1,4-dione
InChI key:KUCQYCKVKVOKAY-YFWJDRSOSA-N

分子式:C22H19ClO3
分子量:370.87
氢键供体数 (HBD):1
氢键受体数 (HBA):3
LogP:4.9976463
SMILES:[2H]c1c([2H])c([2H])c2C(=O)C([C@H]3CC[C@@H](CC3)c3ccc(Cl)cc3)=C(O)C(=O)c2c1[2H] |wU:13.16,wD:10.9,t:24,(5.33,,;4,-.77,;4,-2.31,;5.33,-3.08,;2.67,-3.08,;2.67,-4.62,;1.33,-2.31,;,-3.08,;,-4.62,;-1.33,-2.31,;-2.67,-3.08,;-4,-2.31,;-5.33,-3.08,;-5.33,-4.62,;-4,-5.39,;-2.67,-4.62,;-6.67,-5.39,;-6.67,-6.93,;-8,-7.7,;-9.34,-6.93,;-10.67,-7.7,;-9.34,-5.39,;-8,-4.62,;-1.33,-.77,;-2.67,,;;,1.54,;1.33,-.77,;2.67,,;2.67,1.54,)|
SMILES:[2H]c1c([2H])c([2H])c2C(=O)C([C@H]3CC[C@@H](CC3)c3ccc(Cl)cc3)=C(O)C(=O)c2c1[2H] |wU:13.16,wD:10.9,t:24,(5.33,,;4,-.77,;4,-2.31,;5.33,-3.08,;2.67,-3.08,;2.67,-4.62,;1.33,-2.31,;,-3.08,;,-4.62,;-1.33,-2.31,;-2.67,-3.08,;-4,-2.31,;-5.33,-3.08,;-5.33,-4.62,;-4,-5.39,;-2.67,-4.62,;-6.67,-5.39,;-6.67,-6.93,;-8,-7.7,;-9.34,-6.93,;-10.67,-7.7,;-9.34,-5.39,;-8,-4.62,;-1.33,-.77,;-2.67,,;;,1.54,;1.33,-.77,;2.67,,;2.67,1.54,)|

Atovaquone D4 is the deuterium-labeled Atovaquone. Atovaquone is a medication used to treat or prevent pneumocystis babesia, malaria, toxoplasmosis, and pneumonia.

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