HRID305002

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-a81e7d52a52c46f28d7bf1e7dd6ab879
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

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.[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([C:7](=[N:8][OH:9])[c:10]1[n:11][c:12]([NH2:15])[s:13][cH:14]1)=[O:16].[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].[Na+:41]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([C:7](=[N:8][O:9][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)[c:10]1[n:11][c:12]([NH2:15])[s:13][cH:14]1)=[O:16]