HRID125689

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID6342

Acetonitrile

C2H3N

HCID31275

1,4-Dioxane

C4H8O2

HCID2739289

3-(1,3-oxazol-5-yl)aniline

C9H8N2O

HCID86637303

未命名化合物

PRODUCTS

生成物

结构：COc1cnc(Nc2cccc(-c3cnco3)c2)nc1-c1cnn(C(CC#N)C2CC2)c1

HCID58014655

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1c1c8cd4cca145e9857e660b089a7fe0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[CH2:45]1[O:46][CH2:47][CH2:48][O:49][CH2:50]1.[CH3:51][C:52]#[N:53].[Cl:1][c:2]1[n:3][cH:4][c:5]([O:20][CH3:21])[c:6](-[c:8]2[cH:9][n:10][n:11]([CH:13]([CH2:14][C:15]#[N:16])[CH:17]3[CH2:18][CH2:19]3)[cH:12]2)[n:7]1.[OH2:54].[c:34]1([CH3:35])[cH:36][cH:37][c:38]([S:39]([OH:40])(=[O:41])=[O:42])[cH:43][cH:44]1.[o:22]1[cH:23][n:24][cH:25][c:26]1-[c:27]1[cH:28][c:29]([NH2:30])[cH:31][cH:32][cH:33]1>>[c:2]1([NH:30][c:29]2[cH:28][c:27](-[c:26]3[o:22][cH:23][n:24][cH:25]3)[cH:33][cH:32][cH:31]2)[n:3][cH:4][c:5]([O:20][CH3:21])[c:6](-[c:8]2[cH:9][n:10][n:11]([CH:13]([CH2:14][C:15]#[N:16])[CH:17]3[CH2:18][CH2:19]3)[cH:12]2)[n:7]1