HRID1561177

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID8857

Ethyl acetate

C4H8O2

HCID10476

Cyanogen bromide

CBrN

结构：CN(C(=O)CCNCc1cc(C(=O)c2ccccc2)ccc1N)C1CCCCC1

HCID58625111

未命名化合物

PRODUCTS

生成物

结构：CN(C(=O)CCN1Cc2cc(C(=O)c3ccccc3)ccc2N=C1N)C1CCCCC1

HCID16741238

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-56f8646e8fad4039bf3c8e9f5c422bb7
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

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