Benzene → 5-Methyl-5-nitro-1,3-dioxane
반응식
[N+:1](=[O:2])([O-:3])[C:4]([CH2:5][OH:6])([CH2:7][OH:8])[CH3:9].[O:10]1[CH2:11][CH2:12][CH2:13][O:14][O:15]1.[OH2:33].[c:16]1([CH3:17])[cH:18][cH:19][c:20]([S:21]([OH:22])(=[O:23])=[O:24])[cH:25][cH:26]1.[cH:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1.[cH:34]1[cH:35][cH:36][cH:37][cH:38][cH:39]1>>[N+:1](=[O:2])([O-:3])[C:4]1([CH3:9])[CH2:5][O:6][CH2:13][O:8][CH2:7]1참가 물질
6
출처 및 근거
- ORD 기록
- ord-5aefee4e53bc44e9a24e4f54e0b4cd30
- 출처 데이터셋
- Training data from https://doi.org/10.1039/C8SC04228D (7/10)
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