HRID1218448

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID119440

1-Hydroxyethyl radical

C2H5O-

HCID13749793

3-Methoxy-2-(2-methylpropoxy)benzaldehyde

C12H16O3

结构：Cc1nc2sccn2c(=O)c1-c1ccc(C(F)(F)F)cc1

HCID66752802

未命名化合物

PRODUCTS

生成物

结构：COc1cccc(C=Cc2nc3sccn3c(=O)c2-c2ccc(C(F)(F)F)cc2)c1OCC(C)C

HCID66752644

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-aa5267d7ac6c4832b43fce64ba5bbd53
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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