HRID666158

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID271

Calcium ion

Ca+2

HCID702

Ethanol

C2H6O

HCID8028

Tetrahydrofuran

C4H8O

HCID19660

Carbonate

CO3-2

2 次

HCID105144

Palladium(2+)

Pd+2

结构：CC(C)(C)OC(=O)n1nc(-c2cccc(F)c2)c2cc(CN=[N+]=[N-])ccc21

HCID22260873

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)n1nc(-c2cccc(F)c2)c2cc(CN)ccc21

HCID22260694

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-292bd12aeec7443bb89de95c803f1dfd
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

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