HRID1201016

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID1140

Toluene

C7H8

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID3786632

4-CHLORO-3-METHYLPHENYLBORONIC ACID

C7H8BClO2

结构：O=C(Nc1cnc(OCC(F)(F)F)c(Br)c1)c1cccnc1

HCID67280716

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(-c2cc(NC(=O)c3cccnc3)cnc2OCC(F)(F)F)ccc1Cl

HCID56961331

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3808a07d84e54a75a83e84c11bc94c95
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

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