Hexanoate → 2-(4'-Methylphenyl)-5,5-dimethyl-1,3-cyclohexanedione
반응식
[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:8]([C:9]([CH2:10][C:11]([CH2:12][C:13]([O:15][CH2:17][CH3:21])=[O:22])([CH3:18])[CH3:19])=[O:20])[C:14]#[N:16])[cH:6][cH:7]1.[CH3:23][CH2:24][CH2:25][CH2:26][CH2:27][C:28](=[O:29])[O-:30]>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:8]2[C:9](=[O:20])[CH2:10][C:11]([CH3:18])([CH3:19])[CH2:12][C:13]2=[O:15])[cH:6][cH:7]1참가 물질
3
출처 및 근거
- ORD 기록
- ord-17cf3ee1ae6544c2b21f8225a23bcc86
- 출처 데이터셋
- Training data from https://doi.org/10.1039/C8SC04228D (8/10)
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