HRID169525

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID1031

1-Propanol

C3H8O

HCID19660

Carbonate

CO3-2

HCID66827

Boronic acid, phenyl-

C6H7BO2

结构：CC1C(Nc2cnn(CC(=O)NCc3ccncc3)c(=O)c2Br)CC2CC1C2(C)C

HCID70830954

未命名化合物

PRODUCTS

生成物

结构：CC1C(Nc2cnn(CC(=O)NCc3ccncc3)c(=O)c2-c2ccccc2)CC2CC1C2(C)C

HCID178430047

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d3c69ba71efa47fa909b961df76cf155
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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