HRID1201284

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID7969

Benzenethiol

C6H6S

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

结构：CC(C)(C)CC(C)(C)c1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)c2ccccc2)c1

HCID21885009

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)CC(C)(C)c1cc(-n2nc3ccc(Sc4ccccc4)cc3n2)c(O)c(C(C)(C)c2ccccc2)c1

HCID18672837

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0574ca86489c4c1fa5803cf958cd9217
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[CH3:35][N:36]1[CH2:37][CH2:38][CH2:39][C:40]1=[O:41].[Cl:1][c:2]1[cH:3][c:4]2[c:5]([n:6][n:7](-[c:9]3[c:10]([OH:32])[c:11]([C:23]([CH3:24])([CH3:25])[c:26]4[cH:27][cH:28][cH:29][cH:30][cH:31]4)[cH:12][c:13]([C:15]([CH3:16])([CH3:17])[CH2:18][C:19]([CH3:20])([CH3:21])[CH3:22])[cH:14]3)[n:8]2)[cH:33][cH:34]1.[K+:43].[OH-:42].[OH2:51].[SH:44][c:45]1[cH:46][cH:47][cH:48][cH:49][cH:50]1>>[c:2]1([S:44][c:45]2[cH:46][cH:47][cH:48][cH:49][cH:50]2)[cH:3][c:4]2[c:5]([n:6][n:7](-[c:9]3[c:10]([OH:32])[c:11]([C:23]([CH3:24])([CH3:25])[c:26]4[cH:27][cH:28][cH:29][cH:30][cH:31]4)[cH:12][c:13]([C:15]([CH3:16])([CH3:17])[CH2:18][C:19]([CH3:20])([CH3:21])[CH3:22])[cH:14]3)[n:8]2)[cH:33][cH:34]1