HRID171119

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID962

Water

H2O

HCID1118

Sulfuric acid

H2O4S

HCID8857

Ethyl acetate

C4H8O2

结构：CC(C)c1c[nH]c2ccc(Oc3c(C(F)(F)F)cc(CC#N)cc3C(F)(F)F)cc12

HCID22669693

未命名化合物

PRODUCTS

生成物

结构：CC(C)c1c[nH]c2ccc(Oc3c(C(F)(F)F)cc(CC(=O)O)cc3C(F)(F)F)cc12

HCID9803551

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ee3501eebedd49e497bcd846da92b838
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

[CH3:37][CH2:38][O:39][C:40](=[O:41])[CH3:42].[CH3:43][C:44]([OH:45])=[O:46].[CH:7]([CH3:8])([CH3:9])[c:10]1[cH:11][nH:12][c:13]2[cH:14][cH:15][c:16]([O:19][c:20]3[c:21]([C:33]([F:34])([F:35])[F:36])[cH:22][c:23]([CH2:30][C:31]#[N:32])[cH:24][c:25]3[C:26]([F:27])([F:28])[F:29])[cH:17][c:18]12.[OH2:6].[S:1](=[O:2])(=[O:3])([OH:4])[OH:5]>>[CH:7]([CH3:8])([CH3:9])[c:10]1[cH:11][nH:12][c:13]2[cH:14][cH:15][c:16]([O:19][c:20]3[c:21]([C:33]([F:34])([F:35])[F:36])[cH:22][c:23]([CH2:43][C:44]([OH:45])=[O:46])[cH:24][c:25]3[C:26]([F:27])([F:28])[F:29])[cH:17][c:18]12