HRID679595

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID8028

Tetrahydrofuran

C4H8O

HCID75676

Diethyl (cyanomethyl)phosphonate

C6H12NO3P

HCID166653

Hydride

H-

结构：Nc1c(C=O)cnn1CCOC(c1ccccc1)(c1ccccc1)c1ccccc1

HCID17961961

未命名化合物

PRODUCTS

生成物

结构：N#CC=Cc1cnn(CCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c1N

HCID69332440

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-17e1e7f54a344bcda1888a103fc92b2a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[CH2:3]([O:4][P:5](=[O:6])([O:7][CH2:8][CH3:9])[CH2:11][C:12]#[N:13])[CH3:10].[H-:1].[Na+:2].[O:44]1[CH2:45][CH2:46][CH2:47][CH2:48]1.[c:14]1([C:20]([O:21][CH2:22][CH2:23][n:24]2[n:25][cH:26][c:27]([CH:30]=[O:31])[c:28]2[NH2:29])([c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[c:38]2[cH:39][cH:40][cH:41][cH:42][cH:43]2)[cH:15][cH:16][cH:17][cH:18][cH:19]1>>[CH:11]([C:12]#[N:13])=[CH:30][c:27]1[cH:26][n:25][n:24]([CH2:23][CH2:22][O:21][C:20]([c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)([c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[c:38]2[cH:39][cH:40][cH:41][cH:42][cH:43]2)[c:28]1[NH2:29]