HRID2137559

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID813

Potassium cation

K+

HCID961

Hydroxide

HO-

HCID8012

1-Butanethiol

C4H10S

HCID8857

Ethyl acetate

C4H8O2

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：CCCCSc1ccc2nn(-c3cc(C(C)(C)CC(C)(C)C)cc(C(C)(C)c4ccccc4)c3O)nc2c1

HCID18672838

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-60e501366b1342dd805ab751ac645ce4
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[CH2:35]([CH2:36][CH2:37][CH3:38])[SH:39].[CH3:42][N:43]1[CH2:44][CH2:45][CH2:46][C:47]1=[O:48].[CH3:50][CH2:51][O:52][C:53](=[O:54])[CH3:55].[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.[ClH:49].[K+:41].[OH-:40]>>[c:2]1([S:39][CH2:35][CH2:36][CH2:37][CH3:38])[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