HRID702749

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

HCID12079

Benzonitrile, 3-nitro-

C7H4N2O2

HCID22344063

未命名化合物

PRODUCTS

生成物

结构：COc1cc2c(c3c1OC(C)(C)C3)C(c1cccc([N+](=O)[O-])c1)=NC(C)(C)C2

HCID22343987

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-803584f9154b40dda286eb4f44205801
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

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