HRID2347128

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID30165

Iodide ion

I-

HCID87885

Propanoic acid, 2,2-dimethyl-, chloromethyl ester

C6H11ClO2

结构：CN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCC(=O)O

HCID25158741

未命名化合物

PRODUCTS

生成物

结构：CN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCC(=O)OCOC(=O)C(C)(C)C

HCID59370350

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5181f85ad53d434e9c18923e066710e2
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

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