Dimethylformamide → 4-{4-[3-(2,6-Dichloro-phenyl)-5-isopropyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-phenylethynyl}-benzoic acid methyl ester

HRID 143817

반응식

HRID 143817 반응식
[Br:1][c:2]1[c:3]([CH3:26])[cH:4][c:5]([O:6][CH2:7][c:8]2[c:9]([CH:21]([CH3:22])[CH3:23])[n:10][n:11][n:12]2-[c:13]2[c:14]([Cl:20])[cH:15][cH:16][cH:17][c:18]2[Cl:19])[cH:24][cH:25]1.[CH3:27][O:28][C:29]([c:30]1[cH:31][cH:32][c:33]([C:36]#[CH:37])[cH:34][cH:35]1)=[O:38].[CH3:39][CH2:40][N:41]([CH2:42][CH3:43])[CH2:44][CH3:45].[O:46]=[CH:47][N:48]([CH3:49])[CH3:50].[S:51]([O-:52])([C:53]([F:54])([F:55])[F:56])(=[O:57])=[O:58].[S:60]([O-:61])([C:62]([F:63])([F:64])[F:65])(=[O:66])=[O:67].[Zn+2:59]>>[c:2]1([C:37]#[C:36][c:33]2[cH:32][cH:31][c:30]([C:29]([O:28][CH3:27])=[O:38])[cH:35][cH:34]2)[c:3]([CH3:26])[cH:4][c:5]([O:6][CH2:7][c:8]2[c:9]([CH:21]([CH3:22])[CH3:23])[n:10][n:11][n:12]2-[c:13]2[c:14]([Cl:20])[cH:15][cH:16][cH:17][c:18]2[Cl:19])[cH:24][cH:25]1

참가 물질

7

반응물 6

HCID 6228DimethylformamideHCID 8471TriethylamineHCID 32051Zinc(2+)HCID 640163Methyl 4-ethynylbenzoateHCID 2758875Trifluoromethanesulfonate2회HCID 667040695-(4-Bromo-3-methyl-phenoxymethyl)-1-(2,6-dichloro-phenyl)-4-isopropyl-1H-[1,2,3]triazole

생성물 1

HCID 667041244-{4-[3-(2,6-Dichloro-phenyl)-5-isopropyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-phenylethynyl}-benzoic acid methyl ester

출처 및 근거

ORD 기록
ord-531225959fec473298742d9953e15cc3
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

연결된 노트

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