HRID202105

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID1140

Toluene

C7H8

HCID5975

Cyanide

CN-

HCID8070

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

C4H12N2

HCID24350

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

CuI

反应SMILES：Cc1nc2ncc(Br)cc2cc1C(=O)NCc1ccc(C(C)(C)C)cc1

HCID66746051

未命名化合物

PRODUCTS

产物

反应SMILES：Cc1nc2ncc(C#N)cc2cc1C(=O)NCc1ccc(C(C)(C)C)cc1

HCID66745491

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-d9147997fbef4b01ba9ddfe20b3097ae
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应SMILES

[Br:1][c:2]1[cH:3][c:4]2[cH:5][c:6]([C:13](=[O:14])[NH:15][CH2:16][c:17]3[cH:18][cH:19][c:20]([C:23]([CH3:24])([CH3:25])[CH3:26])[cH:21][cH:22]3)[c:7]([CH3:12])[n:8][c:9]2[n:10][cH:11]1.[C-:33]#[N:34].[CH3:27][NH:28][CH2:29][CH2:30][NH:31][CH3:32].[CH3:36][c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1.[Cu:45][I:46].[NH4+:44].[Na+:35].[OH-:43]>>[c:2]1([C:27]#[N:28])[cH:3][c:4]2[cH:5][c:6]([C:13](=[O:14])[NH:15][CH2:16][c:17]3[cH:18][cH:19][c:20]([C:23]([CH3:24])([CH3:25])[CH3:26])[cH:21][cH:22]3)[c:7]([CH3:12])[n:8][c:9]2[n:10][cH:11]1