HRID165624

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID11

1,2-Dichloroethane

C2H4Cl2

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID602761

1-(p-Chlorophenyl)cyclobutanecarboxylic acid

C11H11ClO2

HCID67443498

未命名化合物

PRODUCTS

生成物

结构：COc1ccc2nc(NC3CCN(C(=O)C4(c5ccc(Cl)cc5)CCC4)C3)cc(C)c2c1

HCID67443619

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cb569db35fef4b03b764cc4ff31472ef
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

[CH2:44]([Cl:45])[CH2:46][Cl:47].[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([CH3:19])[cH:7][c:8]([NH:13][CH:14]3[CH2:15][NH:16][CH2:17][CH2:18]3)[n:9][c:10]2[cH:11][cH:12]1.[CH3:54][CH2:55][O:56][C:57](=[O:58])[CH3:59].[Cl:20][c:21]1[cH:22][cH:23][c:24]([C:27]2([C:31](=[O:32])[OH:33])[CH2:28][CH2:29][CH2:30]2)[cH:25][cH:26]1.[ClH:48].[Na+:49].[O:61]=[CH:62][N:63]([CH3:64])[CH3:65].[OH2:60].[OH:34][n:35]1[c:36]2[c:37]([cH:38][cH:39][cH:40][cH:41]2)[n:42][n:43]1.[OH:50][C:51](=[O:52])[O-:53]>>[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([CH3:19])[cH:7][c:8]([NH:13][CH:14]3[CH2:15][N:16]([C:31]([C:27]4([c:24]5[cH:23][cH:22][c:21]([Cl:20])[cH:26][cH:25]5)[CH2:28][CH2:29][CH2:30]4)=[O:32])[CH2:17][CH2:18]3)[n:9][c:10]2[cH:11][cH:12]1