HRID685826

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID10422

Azetidine

C3H7N

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

HCID19660

Carbonate

CO3-2

结构：COC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(OCCBr)ccc1OCc1ccccc1

HCID66990627

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(OCCN2CCC2)ccc1OCc1ccccc1

HCID66990372

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b2bdce2fd703467b976b370a7e4d6da8
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[C:1](=[O:2])([O-:3])[O-:4].[CH2:19]([c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1)[O:26][c:27]1[c:28]([C:29](=[O:30])[NH:31][c:32]2[c:33]([C:34](=[O:35])[O:36][CH3:37])[cH:38][cH:39][c:40](-[c:42]3[cH:43][cH:44][cH:45][cH:46][cH:47]3)[cH:41]2)[cH:48][c:49]([O:52][CH2:53][CH2:54][Br:55])[cH:50][cH:51]1.[CH3:12][N:13]1[CH2:14][CH2:15][CH2:16][C:17]1=[O:18].[CH3:56][CH2:57][O:58][C:59](=[O:60])[CH3:61].[ClH:7].[K+:5].[K+:6].[NH:8]1[CH2:9][CH2:10][CH2:11]1.[OH2:62]>>[N:8]1([CH2:54][CH2:53][O:52][c:49]2[cH:48][c:28]([C:29](=[O:30])[NH:31][c:32]3[c:33]([C:34](=[O:35])[O:36][CH3:37])[cH:38][cH:39][c:40](-[c:42]4[cH:43][cH:44][cH:45][cH:46][cH:47]4)[cH:41]3)[c:27]([O:26][CH2:19][c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)[cH:51][cH:50]2)[CH2:9][CH2:10][CH2:11]1