HRID1574850

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

HCID947

Nitrogen

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID76300

Ethyl 4-bromobutyrate

C6H11BrO2

HCID4574913

未命名化合物

结构：CCCCC(CC)COC(=O)CCSc1ccc2c(-c3ccccc3)cc3nncn3c2c1

HCID67091063

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)CCCSc1ccc2c(-c3ccccc3)cc3nncn3c2c1

HCID67091082

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fbee28adba934ac1b3da4918564d8fc2
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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