HRID1545655

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID19660

Carbonate

CO3-2

HCID136706

Ethene, 1,1-dimethoxy-

C4H8O2

HCID2783270

2-Fluoro-3-pyridylboronic acid

C5H5BFNO2

结构：N#Cc1ccc(C2(c3cccc(Br)c3)N=C(N)c3ccccc32)cc1

HCID24875275

未命名化合物

PRODUCTS

生成物

结构：N#Cc1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)c3ccccc32)cc1

HCID59596282

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-633cf537c40848178adbbb9f42b168dd
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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