Ethanol → SS-3227
반응식
[CH3:49][CH2:50][OH:51].[O:1]1[CH2:2][CH2:3][CH2:4][CH2:5][CH:6]1[O:7][c:8]1[cH:9][cH:10][c:11]([N:14]2[CH2:15][CH2:16][CH:17]([O:20][c:21]3[cH:22][cH:23][c:24]([O:27][C:28]([F:29])([F:30])[F:31])[cH:25][cH:26]3)[CH2:18][CH2:19]2)[cH:12][cH:13]1.[c:32]1([CH3:33])[cH:34][cH:35][c:36]([S:37]([O-:38])(=[O:39])=[O:40])[cH:41][cH:42]1.[nH+:43]1[cH:44][cH:45][cH:46][cH:47][cH:48]1>>[OH:7][c:8]1[cH:9][cH:10][c:11]([N:14]2[CH2:15][CH2:16][CH:17]([O:20][c:21]3[cH:22][cH:23][c:24]([O:27][C:28]([F:29])([F:30])[F:31])[cH:25][cH:26]3)[CH2:18][CH2:19]2)[cH:12][cH:13]1참가 물질
5
출처 및 근거
- ORD 기록
- ord-b8737c9822ac42adb906dd140f442201
- 출처 데이터셋
- Training data from https://doi.org/10.1039/C8SC04228D (6/10)