HRID677744

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID68410

2-Methylpropane-1,2-diol

C4H10O2

结构：CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC(=O)CC2)c2ncnn12

HCID67008853

未命名化合物

PRODUCTS

生成物

结构：CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC3(CC2)OCC(C)(C)O3)c2ncnn12

HCID67009885

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1fc981cdec9941ddac2f3a1c699217ee
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

[CH3:36][C:37]([CH2:38][OH:39])([CH3:40])[OH:41].[CH3:54][c:55]1[cH:56][cH:57][cH:58][cH:59][cH:60]1.[O:1]=[c:2]1[n:3]([CH:29]2[CH2:30][CH2:31][C:32](=[O:35])[CH2:33][CH2:34]2)[c:4]2[n:5]([c:6]([CH2:23][CH2:24][CH3:25])[c:7]1[CH2:8][c:9]1[cH:10][cH:11][c:12](-[c:15]3[c:16]([C:21]#[N:22])[cH:17][cH:18][cH:19][cH:20]3)[cH:13][cH:14]1)[n:26][cH:27][n:28]2.[OH2:42].[c:43]1([CH3:44])[cH:45][cH:46][c:47]([S:48]([OH:49])(=[O:50])=[O:51])[cH:52][cH:53]1>>[O:1]=[c:2]1[n:3]([CH:29]2[CH2:30][CH2:31][C:32]3([CH2:33][CH2:34]2)[O:35][C:37]([CH3:36])([CH3:40])[CH2:38][O:39]3)[c:4]2[n:5]([c:6]([CH2:23][CH2:24][CH3:25])[c:7]1[CH2:8][c:9]1[cH:10][cH:11][c:12](-[c:15]3[c:16]([C:21]#[N:22])[cH:17][cH:18][cH:19][cH:20]3)[cH:13][cH:14]1)[n:26][cH:27][n:28]2