Nitrate → 5-[3,6-dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl]-1, 2-benzisothiazole-3-carboxaldehyde

HRID 2327980

반응식

HRID 2327980 반응식
[Ag+:37].[Br:1][CH:2]([c:3]1[n:4][s:5][c:6]2[c:7]1[cH:8][c:9](-[n:12]1[c:13](=[O:24])[n:14]([CH3:23])[c:15]([C:19]([F:20])([F:21])[F:22])[cH:16][c:17]1=[O:18])[cH:10][cH:11]2)[Br:25].[CH2:38]([Cl:39])[Cl:40].[N+:33]([O-:34])([O-:35])=[O:36].[O:27]1[CH2:28][CH2:29][O:30][CH2:31][CH2:32]1.[OH2:26]>>[CH:2]([c:3]1[n:4][s:5][c:6]2[c:7]1[cH:8][c:9](-[n:12]1[c:13](=[O:24])[n:14]([CH3:23])[c:15]([C:19]([F:20])([F:21])[F:22])[cH:16][c:17]1=[O:18])[cH:10][cH:11]2)=[O:27]

참가 물질

7

반응물 6

HCID 943NitrateHCID 962WaterHCID 6344DichloromethaneHCID 312751,4-DioxaneHCID 104755Silver cationHCID 221198393-[3-(dibromomethyl)-1,2-benzisothiazol-5-yl]-1-methyl-6-(trifluoromethyl)-2,4(1H,3H)-pyrimidinedione

생성물 1

HCID 178523685-[3,6-dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl]-1, 2-benzisothiazole-3-carboxaldehyde

출처 및 근거

ORD 기록
ord-06cc987171c64b44b46afe6a9c4e1bcf
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

연결된 노트

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