HRID939199

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID8150

Diethylene glycol dimethyl ether

C6H14O3

HCID9708

3-Chloro-4-fluoroaniline

C6H5ClFN

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

反应SMILES：Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1C=C1C(=O)Nc2ncnc(Cl)c21

HCID86586499

未命名化合物

PRODUCTS

产物

HCID313

Hydrochloric Acid

ClH

反应SMILES：Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1C=C1C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21

HCID49823335

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-cedf31fd3c92490190375f90484c0451
来源数据集: Validation data from https://doi.org/10.1039/C8SC04228D
DOI: 10.1039/C8SC04228D
来源说明: Validation data from https://doi.org/10.1039/C8SC04228D

反应SMILES

[CH3:51][N:52]1[CH2:53][CH2:54][CH2:55][C:56]1=[O:57].[CH3:58][O:59][CH2:60][CH2:61][O:62][CH2:63][CH2:64][O:65][CH3:66].[Cl:30][c:31]1[cH:32][c:33]([NH2:38])[cH:34][cH:35][c:36]1[F:37].[O:1]1[CH2:2][CH2:3][N:4]([CH2:7][CH2:8][NH:9][C:10](=[O:11])[c:12]2[nH:13][c:14]([CH:18]=[C:19]3[C:20](=[O:29])[NH:21][c:22]4[n:23][cH:24][n:25][c:26]([Cl:28])[c:27]43)[c:15]([CH3:17])[cH:16]2)[CH2:5][CH2:6]1.[OH2:39].[c:40]1([CH3:41])[cH:42][cH:43][c:44]([S:45]([OH:46])(=[O:47])=[O:48])[cH:49][cH:50]1>>[ClH:28].[O:1]1[CH2:2][CH2:3][N:4]([CH2:7][CH2:8][NH:9][C:10](=[O:11])[c:12]2[nH:13][c:14]([CH:18]=[C:19]3[C:20](=[O:29])[NH:21][c:22]4[n:23][cH:24][n:25][c:26]([NH:38][c:33]5[cH:32][c:31]([Cl:30])[c:36]([F:37])[cH:35][cH:34]5)[c:27]43)[c:15]([CH3:17])[cH:16]2)[CH2:5][CH2:6]1