HRID687156

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID962

Water

H2O

2 次

HCID8071

未命名化合物

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID104967

Cesium(1+)

Cs+

2 次

HCID2795193

5-Pyrimidinylboronic acid

C4H5BN2O2

结构：COc1c(C)cc(C2(c3cccc(Br)c3)N=C(N)c3c(F)cccc32)nc1C

HCID58579534

未命名化合物

PRODUCTS

生成物

结构：COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)nc1C

HCID46202743

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-724e5cd96ae5483985a51f8c45939ec8
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[Br:1][c:2]1[cH:3][c:4]([C:8]2([c:19]3[n:20][c:21]([CH3:28])[c:22]([O:26][CH3:27])[c:23]([CH3:25])[cH:24]3)[N:9]=[C:10]([NH2:18])[c:11]3[c:12]([F:17])[cH:13][cH:14][cH:15][c:16]32)[cH:5][cH:6][cH:7]1.[C:38](=[O:39])([O-:40])[O-:41].[CH3:44][CH2:45][O:46][C:47]([CH3:48])=[O:49].[CH3:50][O:51][CH2:52][CH2:53][O:54][CH3:55].[CH3:56][CH2:57][OH:58].[Cs+:42].[Cs+:43].[OH2:59].[OH2:60].[n:29]1[cH:30][n:31][cH:32][c:33]([B:35]([OH:36])[OH:37])[cH:34]1>>[c:2]1(-[c:33]2[cH:32][n:31][cH:30][n:29][cH:34]2)[cH:3][c:4]([C:8]2([c:19]3[n:20][c:21]([CH3:28])[c:22]([O:26][CH3:27])[c:23]([CH3:25])[cH:24]3)[N:9]=[C:10]([NH2:18])[c:11]3[c:12]([F:17])[cH:13][cH:14][cH:15][c:16]32)[cH:5][cH:6][cH:7]1