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Water → 2-[2-(4-Trifluoromethyl-phenyl)-vinyl]-oxazole-4-carboxylic acid [4-(4-[1,2,3]triazol-1-yl-butyl)-phenyl]-amide

HRID 1127313
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반응식

HRID 1127313 반응식
[CH3:32][CH2:33][N:34]([CH2:35][CH3:36])[CH2:37][CH3:38].[CH3:58][CH2:59][O:60][C:61](=[O:62])[CH3:63].[Cl:55][CH2:56][Cl:57].[F:1][C:2]([c:3]1[cH:4][cH:5][c:6]([CH:9]=[CH:10][c:11]2[o:12][cH:13][c:14]([C:16](=[O:17])[OH:18])[n:15]2)[cH:7][cH:8]1)([F:19])[F:20].[OH2:21].[OH:22][n:23]1[c:24]2[cH:25][cH:26][cH:27][cH:28][c:29]2[n:30][n:31]1.[n:39]1([CH2:44][CH2:45][CH2:46][CH2:47][c:48]2[cH:49][cH:50][c:51]([NH2:54])[cH:52][cH:53]2)[n:40][n:41][cH:42][cH:43]1>>[F:1][C:2]([c:3]1[cH:4][cH:5][c:6]([CH:9]=[CH:10][c:11]2[o:12][cH:13][c:14]([C:16](=[O:18])[NH:54][c:51]3[cH:50][cH:49][c:48]([CH2:47][CH2:46][CH2:45][CH2:44][n:39]4[n:40][n:41][cH:42][cH:43]4)[cH:53][cH:52]3)[n:15]2)[cH:7][cH:8]1)([F:19])[F:20]
참가 물질출처 및 근거반응 노트

참가 물질

8

반응물 7

HCID 962WaterHCID 6344DichloromethaneHCID 8471TriethylamineHCID 8857Ethyl AcetateHCID 757711-HydroxybenzotriazoleHCID 184535324-(4-[1,2,3]Triazol-1-yl-butyl)-phenylamineHCID 694874342-{2-[4-(Trifluoromethyl)phenyl]ethenyl}-1,3-oxazole-4-carboxylic acid

생성물 1

HCID 727876562-[2-(4-Trifluoromethyl-phenyl)-vinyl]-oxazole-4-carboxylic acid [4-(4-[1,2,3]triazol-1-yl-butyl)-phenyl]-amide

출처 및 근거

ORD 기록
ord-f6e3386f0d8d42748b74b32b21a070b6
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI
10.1039/C8SC04228D

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