HRID2347556

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID1140

Toluene

C7H8

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID141001

3-Bromophenyl isocyanate

C7H4BrNO

结构：COC(=O)CCNC(=O)c1ccc(CNc2ccc(C3=CCCCC3)cc2)cc1

HCID20776129

未命名化合物

PRODUCTS

生成物

结构：COC(=O)CCNC(=O)c1ccc(CN(C(=O)Nc2cccc(Br)c2)c2ccc(C3=CCCCC3)cc2)cc1

HCID67483870

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b0af68f507e64b8c8ed0ad727345cb22
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

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