HRID118462

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

3 次

HCID1061

Phosphate

O4P-3

HCID581796

4-Chloro-6-methylpyrimidine

C5H5ClN2

结构：CC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc2)CC1

HCID58447872

未命名化合物

PRODUCTS

生成物

结构：CC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(-c4cc(C)ncn4)cc3)nc2)CC1

HCID58447667

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6183053a6c6f444781215e9f8a45a4cb
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

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