HRID1234245

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID7896

1,3-Butanediol

C4H10O2

结构：CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1C=CC=O

HCID54407720

未命名化合物

PRODUCTS

生成物

结构：CC1CCOC(C=Cn2c(C(C)C)nc(-c3ccc(F)cc3)c2-c2ccc(F)cc2)O1

HCID54347827

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c235046b8a9c407893131aef61b7058c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[CH2:39]([CH2:40][CH:41]([CH3:42])[OH:43])[OH:44].[CH3:45][c:46]1[cH:47][cH:48][cH:49][cH:50][cH:51]1.[F:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[n:9][c:10]([CH:24]([CH3:25])[CH3:26])[n:11]([CH:20]=[CH:21][CH:22]=[O:23])[c:12]2-[c:13]2[cH:14][cH:15][c:16]([F:19])[cH:17][cH:18]2)[cH:6][cH:7]1.[OH2:27].[c:28]1([CH3:29])[cH:30][cH:31][c:32]([S:33]([OH:34])(=[O:35])=[O:36])[cH:37][cH:38]1>>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[n:9][c:10]([CH:24]([CH3:25])[CH3:26])[n:11]([CH:20]=[CH:21][CH:22]3[O:23][CH2:39][CH2:40][CH:41]([CH3:42])[O:43]3)[c:12]2-[c:13]2[cH:14][cH:15][c:16]([F:19])[cH:17][cH:18]2)[cH:6][cH:7]1