HRID689913

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID702

Ethanol

C2H6O

HCID813

Potassium cation

K+

HCID887

Methanol

CH4O

HCID961

Hydroxide

HO-

HCID6344

Dichloromethane

CH2Cl2

HCID6386

tert-Butyl alcohol

C4H10O

结构：COC(=O)C1(c2cc(F)c(-c3ccc(-c4nc(C(N)=O)c(C)nc4C)cc3)c(F)c2)CC1

HCID59627671

未命名化合物

PRODUCTS

生成物

结构：Cc1nc(C)c(-c2ccc(-c3c(F)cc(C4(C(=O)O)CC4)cc3F)cc2)nc1C(N)=O

HCID59627672

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4bfcfdef6aa5441ab16353b5017d50a3
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

[C:3]([NH2:4])(=[O:5])[c:6]1[c:7]([CH3:34])[n:8][c:9]([CH3:33])[c:10](-[c:12]2[cH:13][cH:14][c:15](-[c:18]3[c:19]([F:32])[cH:20][c:21]([C:25]4([C:28](=[O:29])[O:30][CH3:31])[CH2:26][CH2:27]4)[cH:22][c:23]3[F:24])[cH:16][cH:17]2)[n:11]1.[CH3:35][C:36](=[O:37])[OH:38].[CH3:42][C:43]([OH:44])([CH3:45])[CH3:46].[CH3:47][CH2:48][OH:49].[CH3:50][OH:51].[Cl:39][CH2:40][Cl:41].[K+:2].[OH-:1]>>[C:3]([NH2:4])(=[O:5])[c:6]1[c:7]([CH3:34])[n:8][c:9]([CH3:33])[c:10](-[c:12]2[cH:13][cH:14][c:15](-[c:18]3[c:19]([F:32])[cH:20][c:21]([C:25]4([C:28](=[O:29])[OH:30])[CH2:26][CH2:27]4)[cH:22][c:23]3[F:24])[cH:16][cH:17]2)[n:11]1