HRID156530

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID222

Ammonia gas

H3N

HCID1118

Sulfuric acid

H2O4S

HCID1140

Toluene

C7H8

HCID78135

4-Hydroxy-3-methoxybenzonitrile

C8H7NO2

HCID22344063

未命名化合物

PRODUCTS

生成物

结构：COc1cc(C2=NC(C)(C)Cc3cc(OC)c4c(c32)CC(C)(C)O4)ccc1O

HCID135841407

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0fb4a535561241968f4af7d219f0bac4
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH3:17][O:18][c:19]1[cH:20][c:21]([CH:30]=[C:31]([CH3:32])[CH3:33])[cH:22][c:23]2[c:27]1[O:26][C:25]([CH3:28])([CH3:29])[CH2:24]2.[CH3:35][c:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1.[CH3:42][C:43](=[O:44])[OH:45].[NH3:34].[OH:1][c:2]1[c:3]([O:10][CH3:11])[cH:4][c:5]([C:6]#[N:7])[cH:8][cH:9]1.[S:12](=[O:13])(=[O:14])([OH:15])[OH:16]>>[OH:1][c:2]1[c:3]([O:10][CH3:11])[cH:4][c:5]([C:6]2=[N:7][C:31]([CH3:32])([CH3:33])[CH2:30][c:21]3[cH:20][c:19]([O:18][CH3:17])[c:27]4[c:23]([c:22]32)[CH2:24][C:25]([CH3:28])([CH3:29])[O:26]4)[cH:8][cH:9]1