Ethyl Acetate → Ethanesulfonic acid

HRID 189775

반응식

HRID 189775 반응식
[C:1]([CH3:2])(=[O:3])[O:4][CH2:5][CH2:6][O:7][c:8]1[c:9]([F:56])[c:10]([CH:16]([c:17]2[n:18][c:19]([O:28][CH2:29][O:30][C:31]([C:32]([CH2:33][O:34][CH3:35])([CH3:36])[CH3:37])=[O:38])[n:20](-[c:22]3[n:23][cH:24][cH:25][cH:26][n:27]3)[n:21]2)[NH:39][c:40]2[cH:41][cH:42][c:43]([C:46](=[N:47][C:48](=[O:49])[O:50][CH2:51][C:52](=[CH2:53])[CH3:54])[NH2:55])[cH:44][cH:45]2)[cH:11][c:12]([O:14][CH3:15])[cH:13]1.[CH3:57][CH2:58][S:59]([OH:60])(=[O:61])=[O:62].[CH3:63][CH2:64][O:65][C:66](=[O:67])[CH3:68]>>[C:1]([CH3:2])(=[O:3])[O:4][CH2:5][CH2:6][O:7][c:8]1[c:9]([F:56])[c:10]([CH:16]([c:17]2[n:18][c:19]([O:28][CH2:29][O:30][C:31]([C:32]([CH2:33][O:34][CH3:35])([CH3:36])[CH3:37])=[O:38])[n:20](-[c:22]3[n:23][cH:24][cH:25][cH:26][n:27]3)[n:21]2)[NH:39][c:40]2[cH:41][cH:42][c:43]([C:46](=[N:47][C:48](=[O:49])[O:50][CH2:51][C:52](=[CH2:53])[CH3:54])[NH2:55])[cH:44][cH:45]2)[cH:11][c:12]([O:14][CH3:15])[cH:13]1.[CH3:57][CH2:58][S:59](=[O:60])(=[O:61])[OH:62]

참가 물질

5

반응물 3

HCID 8857Ethyl AcetateHCID 11668Ethanesulfonic acidHCID 682128653-methoxy-2,2-dimethylpropionic acid 5-[[3-(2-acetoxyethoxy)-2-fluoro-5-methoxyphenyl]-(4-{amino[2-methylall yloxycarbonylimino]methyl}phenylamino)methyl]-2-pyrimidin-2-yl-2H-[1,2,4]triazol-3-yloxymethyl ester

생성물 2

HCID 11668Ethanesulfonic acidHCID 682128653-methoxy-2,2-dimethylpropionic acid 5-[[3-(2-acetoxyethoxy)-2-fluoro-5-methoxyphenyl]-(4-{amino[2-methylall yloxycarbonylimino]methyl}phenylamino)methyl]-2-pyrimidin-2-yl-2H-[1,2,4]triazol-3-yloxymethyl ester

출처 및 근거

ORD 기록
ord-733b0a214fce4c9c8d81b482324c2828
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

연결된 노트

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