HRID2313335

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID813

Potassium cation

K+

3 次

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID30165

Iodide ion

I-

HCID31374

Dimethylacetamide

C4H9NO

HCID76727

Morpholine, 4-(2-chloroethyl)-

C6H12ClNO

结构：CC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(O)ccc1OCc1ccccc1

HCID66990772

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(OCCN2CCOCC2)ccc1OCc1ccccc1

HCID66990330

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-78cfdb560f2e48e29f5f3bd25a808d85
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: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][C:37]([CH3:38])([CH3:39])[CH3:40])[cH:41][cH:42][c:43](-[c:45]3[cH:46][cH:47][cH:48][cH:49][cH:50]3)[cH:44]2)[cH:51][c:52]([OH:55])[cH:53][cH:54]1.[CH3:56][CH2:57][O:58][C:59](=[O:60])[CH3:61].[CH3:63][N:64]([CH3:65])[C:66](=[O:67])[CH3:68].[Cl:10][CH2:11][CH2:12][N:13]1[CH2:14][CH2:15][O:16][CH2:17][CH2:18]1.[ClH:9].[I-:8].[K+:5].[K+:6].[K+:7].[OH2:62]>>[CH2:11]([CH2:12][N:13]1[CH2:14][CH2:15][O:16][CH2:17][CH2:18]1)[O:55][c:52]1[cH:51][c:28]([C:29](=[O:30])[NH:31][c:32]2[c:33]([C:34](=[O:35])[O:36][C:37]([CH3:38])([CH3:39])[CH3:40])[cH:41][cH:42][c:43](-[c:45]3[cH:46][cH:47][cH:48][cH:49][cH:50]3)[cH:44]2)[c:27]([O:26][CH2:19][c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[cH:54][cH:53]1