查数据/反应详情

HRID1217234

反应详情

EQUATION

反应方程式

HRID 1217234 的结构方程式

REACTANTS

反应物

3

结构：Cc1ccccc1C

o-Xylene

C8H10

结构：CC(=O)c1ccccc1

Acetophenone

C8H8O

结构：Cc1nc2cc(C(F)(F)F)cc(N)c2n1C(C)C

未命名化合物

PRODUCTS

生成物

1

结构：CC(=Nc1cc(C(F)(F)F)cc2nc(C)n(C(C)C)c12)c1ccccc1

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cae2bc76f7264853a986263ab8195d96
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

[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1.[CH:10]([CH3:11])([CH3:12])[n:13]1[c:14]([CH3:27])[n:15][c:16]2[c:17]1[c:18]([NH2:26])[cH:19][c:20]([C:22]([F:23])([F:24])[F:25])[cH:21]2.[c:28]1([CH3:29])[c:30]([CH3:31])[cH:32][cH:33][cH:34][cH:35]1>>[CH3:1][C:2]([c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)=[N:26][c:18]1[c:17]2[n:13]([CH:10]([CH3:11])[CH3:12])[c:14]([CH3:27])[n:15][c:16]2[cH:21][c:20]([C:22]([F:23])([F:24])[F:25])[cH:19]1

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