HRID155647

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7856

Chloroacetonitrile

C2H2ClN

HCID8471

Triethylamine

C6H15N

HCID30165

Iodide ion

I-

结构：COc1cc(NC(=O)c2ccccc2Cl)ccc1C(=O)N1CCCC(OCCN)c2cc(Cl)ccc21

HCID18917210

未命名化合物

PRODUCTS

生成物

结构：COc1cc(NC(=O)c2ccccc2Cl)ccc1C(=O)N1CCCC(OCCNCC#N)c2cc(Cl)ccc21

HCID53719122

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1b061205a180491580dae228008ee21a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH3:50][N:51]([CH3:52])[CH:53]=[O:54].[CH3:5][CH2:6][N:7]([CH2:8][CH3:9])[CH2:10][CH3:11].[Cl:1][CH2:2][C:3]#[N:4].[I-:13].[NH2:14][CH2:15][CH2:16][O:17][CH:18]1[CH2:19][CH2:20][CH2:21][N:22]([C:30]([c:31]2[c:32]([O:47][CH3:48])[cH:33][c:34]([NH:37][C:38]([c:39]3[c:40]([Cl:45])[cH:41][cH:42][cH:43][cH:44]3)=[O:46])[cH:35][cH:36]2)=[O:49])[c:23]2[c:24]1[cH:25][c:26]([Cl:29])[cH:27][cH:28]2.[Na+:12].[OH2:55]>>[CH2:2]([C:3]#[N:4])[NH:14][CH2:15][CH2:16][O:17][CH:18]1[CH2:19][CH2:20][CH2:21][N:22]([C:30]([c:31]2[c:32]([O:47][CH3:48])[cH:33][c:34]([NH:37][C:38]([c:39]3[c:40]([Cl:45])[cH:41][cH:42][cH:43][cH:44]3)=[O:46])[cH:35][cH:36]2)=[O:49])[c:23]2[c:24]1[cH:25][c:26]([Cl:29])[cH:27][cH:28]2