HRID174591

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID11

1,2-Dichloroethane

C2H4Cl2

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID59451392

未命名化合物

结构：CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Br)c(C(=O)O)[nH]1

HCID178454342

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Br)c(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)[nH]1

HCID178454340

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-89baeeaa13784be18c6995b15d85e008
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

[C:59](=[O:60])([OH:61])[O-:62].[CH2:1]([Cl:2])[CH2:3][Cl:4].[CH3:35][C:36]([CH3:37])([CH3:38])[O:39][C:40](=[O:41])[N:42]([c:43]1[nH:44][c:45]([C:49](=[O:50])[OH:51])[c:46]([Br:48])[n:47]1)[C:52](=[O:53])[O:54][C:55]([CH3:56])([CH3:57])[CH3:58].[NH2:15][CH2:16][c:17]1[c:18]([F:34])[c:19]([O:24][c:25]2[cH:26][c:27]([C:28]#[N:29])[cH:30][c:31]([Cl:33])[cH:32]2)[c:20]([Cl:23])[cH:21][cH:22]1.[Na+:63].[O:64]=[CH:65][N:66]([CH3:67])[CH3:68].[OH:5][n:6]1[c:7]2[c:8]([cH:9][cH:10][cH:11][cH:12]2)[n:13][n:14]1>>[NH:15]([CH2:16][c:17]1[c:18]([F:34])[c:19]([O:24][c:25]2[cH:26][c:27]([C:28]#[N:29])[cH:30][c:31]([Cl:33])[cH:32]2)[c:20]([Cl:23])[cH:21][cH:22]1)[C:49]([c:45]1[nH:44][c:43]([N:42]([C:40]([O:39][C:36]([CH3:35])([CH3:37])[CH3:38])=[O:41])[C:52](=[O:53])[O:54][C:55]([CH3:56])([CH3:57])[CH3:58])[n:47][c:46]1[Br:48])=[O:50]