Name: HT-2 Toxin-13C22
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214320526
Cas No:1486469-92-4
常用名:HT-2 Toxin-13C22
IUPAC:(1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-2'-{[(1,2-13C2)acetyloxy](13C)methyl}-10',11'-dihydroxy-1',5'-di(13C)methyl(1',2,2',3,3',4',5',6',7',9',10',11'-13C12)-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-4'-yl 3-(13C)methyl(1,2,3,4-13C4)butanoate
IUPAC:(1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-2'-{[(1,2-13C2)acetyloxy](13C)methyl}-10',11'-dihydroxy-1',5'-di(13C)methyl(1',2,2',3,3',4',5',6',7',9',10',11'-13C12)-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-4'-yl 3-(13C)methyl(1,2,3,4-13C4)butanoate
InChI key:PNKLMTPXERFKEN-YSKZOFMMSA-N

分子式:C22H32O8
分子量:446.322
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][13C@@]12O[13C@]3([H])[13CH]=[13C]([13CH3])[13C@H]([13CH2][13C@]3([13CH2]O[13C]([13CH3])=O)[13C@@]([13CH3])([13C@H](O)[13C@H]1O)[13C@]21[13CH2]O1)O[13C](=O)[13CH2][13CH]([13CH3])[13CH3] |t:5,TLB:19:18:22:2.3.10,24:22:2.3.10:20.18,THB:11:10:22:20.18,9:10:22:20.18,21:20:22:2.3.10,23:22:2.3.10:20.18|
SMILES:[H][13C@@]12O[13C@]3([H])[13CH]=[13C]([13CH3])[13C@H]([13CH2][13C@]3([13CH2]O[13C]([13CH3])=O)[13C@@]([13CH3])([13C@H](O)[13C@H]1O)[13C@]21[13CH2]O1)O[13C](=O)[13CH2][13CH]([13CH3])[13CH3] |t:5,TLB:19:18:22:2.3.10,24:22:2.3.10:20.18,THB:11:10:22:20.18,9:10:22:20.18,21:20:22:2.3.10,23:22:2.3.10:20.18|

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