Chem
J-GLOBAL ID：200907049080353838
Nikkaji number：J1.965.457E
(1S,5R,7R)-4-[(2S,3R)-2-Hydroxy-3-nitrononanoyl]-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane3,3-dioxide
(1S,5R,7R)-4-[(2S,3R)-2-ヒドロキシ-3-ニトロノナノイル]-10,10-ジメチル-3-チア-4-アザトリシクロ[5.2.1.01,5]デカン3,3-ジオキシド
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Molecular formula： C19H32N[N+]O3[O-]3[S+2]
Molecular formula furigana： C19-H32-N2-O6-S
Molecular weight： 416.530
InChI：
InChI=1S/C19H32N2O6S/c1-4-5-6-7-8-14(21(24)25)16(22)17(23)20-15-11-13-9-10-19(15,18(13,2)3)12-28(20,26)27/h13-16,22H,4-12H2,1-3H3/t13-,14-,15-,16+,19-/m1/s1
InChI key：
GCLWLHBMRUDMAR-GMKVZWAMSA-N
SMILES：
CCCCCC[C@H]([C@H](O)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(C[S+2]1([O-])[O-])C3(C)C)[N+](=O)[O-]
Systematic name (3)：
- (1S,5R,7R)-4-[(2S,3R)-2-ヒドロキシ-3-ニトロノナノイル]-10,10-ジメチル-3-チア-4-アザトリシクロ[5.2.1.01,5]デカン3,3-ジオキシド
- (1S,5R,7R)-4-[(2S,3R)-2-ヒドロキシ-3-ニトロノナノイル]-10,10-ジメチル-3-チア-4-アザトリシクロ[5.2.1.01,5]デカン-3,3-ジイウム-3,3-ビス(オラート)
- (1S,5R,7R)-4-[(2S,3R)-2-hydroxy-3-nitrononanoyl]-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane-3,3-diium-3,3-bis(olate)
- (1S,5R,7R)-4-[(2S,3R)-2-Hydroxy-3-nitrononanoyl]-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane3,3-dioxide
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