HRID2338362

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID6342

Acetonitrile

C2H3N

HCID30165

Iodide ion

I-

HCID81531

Diisopropylethylamine

C8H19N

HCID7015321

4-Nitrobenzyl bromoacetate

C9H8BrNO4

HCID139714452

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)C(=NOCC(=O)OCc1ccc([N+](=O)[O-])cc1)c1csc(N)n1

HCID53971680

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f796058899f44985953f927a564ec6ac
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[Br:17][CH2:18][C:19](=[O:20])[O:21][CH2:22][c:23]1[cH:24][cH:25][c:26]([N+:29](=[O:30])[O-:31])[cH:27][cH:28]1.[CH2:32]([N:33]([CH:34]([CH3:35])[CH3:36])[CH:37]([CH3:38])[CH3:39])[CH3:40].[CH3:43][C:44]#[N:45].[I-:42].[NH2:1][c:2]1[s:3][cH:4][c:5]([C:7]([C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14])=[N:15][OH:16])[n:6]1.[Na+:41]>>[NH2:1][c:2]1[s:3][cH:4][c:5]([C:7]([C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14])=[N:15][O:16][CH2:18][C:19](=[O:20])[O:21][CH2:22][c:23]2[cH:24][cH:25][c:26]([N+:29](=[O:30])[O-:31])[cH:27][cH:28]2)[n:6]1