HRID189131

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7509

Benzenemethanethiol

C7H8S

HCID8857

Ethyl acetate

C4H8O2

HCID4574913

未命名化合物

结构：Clc1cnc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc2c1Cl

HCID178478272

未命名化合物

PRODUCTS

生成物

结构：Clc1cnc2nc(-c3ccc(OCCN4CCOCC4)cc3)[nH]c2c1SCc1ccccc1

HCID10435308

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b4a0c9aed77b4da1a5405231b59aaf67
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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