HRID1574766

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID311

Citric Acid

C6H8O7

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7841

Allyl bromide

C3H5Br

HCID166653

Hydride

H-

结构：C=C(CNC(=O)OC(C)(C)C)c1c(-c2ccccc2)c(C)c(C#N)c2nc(C3CC3)oc12

HCID86630885

未命名化合物

PRODUCTS

生成物

结构：C=CCN(CC(=C)c1c(-c2ccccc2)c(C)c(C#N)c2nc(C3CC3)oc12)C(=O)OC(C)(C)C

HCID68584691

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-74a788898cc843bb91941b768668eb6c
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

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