HRID2333172

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID6342

Acetonitrile

C2H3N

HCID8070

N,N'-Dimethylethane-1,2-diamine

C4H12N2

HCID19660

Carbonate

CO3-2

HCID24350

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

CuI

HCID21942573

Methyl 3-bromo-5-iodobenzoate

C8H6BrIO2

结构：CC(C)C1(c2ccc(Cl)cc2)CC12C(=O)Nc1ccc(F)cc12

HCID77252040

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1cc(Br)cc(N2C(=O)C3(CC3(c3ccc(Cl)cc3)C(C)C)c3cc(F)ccc32)c1

HCID76754465

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b704abbc0bcc4bfe865a3e224c49de2f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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