HRID116158

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID2783396

2-Fluoropyridine-4-boronic acid

C5H5BFNO2

结构：CSc1nc(NC2CCCC2)n2nc(-c3ccccc3)c(Br)c2n1

HCID69447012

未命名化合物

PRODUCTS

生成物

结构：CSc1nc(NC2CCCC2)n2nc(-c3ccccc3)c(-c3ccnc(F)c3)c2n1

HCID10151052

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6734262e5b2e4891b6cfc8df8d405a4b
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

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