HRID1152549

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID1140

Toluene

C7H8

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID24350

Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)

CuI

HCID551074

N,N'-Dimethyl-1,2-cyclohexanediamine

C8H18N2

HCID4714951

2-Bromo-3-formylpyridine

C6H4BrNO

结构：Cc1n[nH]cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12

HCID178434546

未命名化合物

PRODUCTS

生成物

结构：Cc1nn(-c2ncccc2C=O)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12

HCID58268596

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cbfeea7fc6be423d8bb9aff0628e0ef3
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[Br:31][c:32]1[n:33][cH:34][cH:35][cH:36][c:37]1[CH:38]=[O:39].[C:25](=[O:26])([O-:27])[O-:28].[CH3:40][NH:41][CH:42]1[CH2:43][CH2:44][CH2:45][CH2:46][CH:47]1[NH:48][CH3:49].[CH3:50][CH2:51][O:52][C:53](=[O:54])[CH3:55].[CH3:58][c:59]1[cH:60][cH:61][cH:62][cH:63][cH:64]1.[Cl:1][c:2]1[cH:3][c:4]2[c:5]([s:24]1)[C:6]1([O:7][CH2:8][C:9]2([F:10])[F:11])[CH2:12][CH2:13][N:14]([CH2:17][c:18]2[c:19]([CH3:23])[n:20][nH:21][cH:22]2)[CH2:15][CH2:16]1.[Cu:56][I:57].[K+:29].[K+:30]>>[Cl:1][c:2]1[cH:3][c:4]2[c:5]([s:24]1)[C:6]1([O:7][CH2:8][C:9]2([F:10])[F:11])[CH2:12][CH2:13][N:14]([CH2:17][c:18]2[c:19]([CH3:23])[n:20][n:21](-[c:32]3[n:33][cH:34][cH:35][cH:36][c:37]3[CH:38]=[O:39])[cH:22]2)[CH2:15][CH2:16]1