HRID113677

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID24350

Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)

CuI

HCID3760025

4-Ethynylaniline

C8H7N

结构：COC(=O)CCCCS(=O)(CCCCC(=O)OC)=NC(=O)c1cnc(N)c(I)c1

HCID86668544

未命名化合物

PRODUCTS

生成物

结构：COC(=O)CCCCS(=O)(CCCCC(=O)OC)=NC(=O)c1cnc(N)c(C#Cc2ccc(N)cc2)c1

HCID86668546

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-56e9819b06a54eee96c08dc1aa456f81
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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