Acetone → 3-(4-Hydroxyphenyl)-7-({5-[3-(trifluoromethyl)phenyl]-(1,2,4-oxadiazol-3-yl)}methoxy)chromen-4-one

반응식

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

참가 물질

반응물 3

HCID 180Acetone

HCID 27366223-(Chloromethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

HCID 5281708Daidzein

생성물 1

HCID 426066123-(4-Hydroxyphenyl)-7-({5-[3-(trifluoromethyl)phenyl]-(1,2,4-oxadiazol-3-yl)}methoxy)chromen-4-one

출처 및 근거

ORD 기록: ord-116afcb6d0ba4b59850c76314df9e9b4
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D

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