HRID2348674

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID813

Potassium cation

K+

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID44717670

(4-Carbamoyl-3-fluorophenyl)boronic acid

C7H7BFNO3

结构：CC(C)(C)OC(=O)NC1(C(=O)NC(C#N)Cc2ccc(I)cc2)CCOCC1

HCID68430038

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)NC1(C(=O)NC(C#N)Cc2ccc(-c3ccc(C(N)=O)c(F)c3)cc2)CCOCC1

HCID72328325

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3e73f35d2c9c4ea3a3579178d8f1902d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[C:1](#[N:2])[CH:3]([CH2:4][c:5]1[cH:6][cH:7][c:8]([I:11])[cH:9][cH:10]1)[NH:12][C:13](=[O:14])[C:15]1([NH:21][C:22]([O:23][C:24]([CH3:25])([CH3:26])[CH3:27])=[O:28])[CH2:16][CH2:17][O:18][CH2:19][CH2:20]1.[C:29]([NH2:30])(=[O:31])[c:32]1[c:33]([F:41])[cH:34][c:35]([B:38]([OH:39])[OH:40])[cH:36][cH:37]1.[CH3:43][C:44](=[O:45])[O-:46].[CH3:47][C:48]#[N:49].[K+:42].[OH2:50]>>[C:1](#[N:2])[CH:3]([CH2:4][c:5]1[cH:6][cH:7][c:8](-[c:35]2[cH:34][c:33]([F:41])[c:32]([C:29]([NH2:30])=[O:31])[cH:37][cH:36]2)[cH:9][cH:10]1)[NH:12][C:13](=[O:14])[C:15]1([NH:21][C:22]([O:23][C:24]([CH3:25])([CH3:26])[CH3:27])=[O:28])[CH2:16][CH2:17][O:18][CH2:19][CH2:20]1