HRID2149505

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID813

Potassium cation

K+

HCID6342

Acetonitrile

C2H3N

HCID12316

1-Chloro-2-methoxyethane

C3H7ClO

HCID30165

Iodide ion

I-

HCID81531

Diisopropylethylamine

C8H19N

结构：COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CNC1

HCID57979810

未命名化合物

PRODUCTS

生成物

结构：COCCN1CC(C(N)=O)(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1

HCID11526238

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1bec7d08bcb046da865f9171bac21f21
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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