HRID1115139

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID26255

Tetrafluoroborate

BF4-

HCID130500

未命名化合物

HCID670823

4-chloro-1-methyl-1H-pyrazole-5-carboxylic acid

C5H5ClN2O2

HCID67041977

未命名化合物

PRODUCTS

生成物

结构：Cn1ncc(Cl)c1C(=O)Nc1cc2nc(-c3ccccc3)cn2c(N2CCOCC2)n1

HCID51035029

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-77b523d4762144e78e86db3da5cf156f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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