HRID1554392

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

结构：CC(=O)NCC1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)C(=O)O1

HCID22273985

未命名化合物

HCID58721921

未命名化合物

PRODUCTS

生成物

结构：CC(=O)NCC1CN(c2ccc(-c3ccc(CN(CCCF)C(=O)OC(C)(C)C)cc3)c(F)c2)C(=O)O1

HCID68540790

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8d261c140ad04db5a0aa7b7ffa0329a6
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[C:28]([CH3:29])([CH3:30])([CH3:31])[O:32][C:33]([N:34]([CH2:35][CH2:36][CH2:37][F:38])[CH2:39][c:40]1[cH:41][cH:42][c:43]([Br:46])[cH:44][cH:45]1)=[O:47].[C:51](=[O:52])([O-:53])[O-:54].[CH2:57]1[O:58][CH2:59][CH2:60][O:61][CH2:62]1.[CH3:48][CH2:49][OH:50].[F:1][c:2]1[cH:3][c:4]([N:17]2[C:18](=[O:27])[O:19][CH:20]([CH2:22][NH:23][C:24]([CH3:25])=[O:26])[CH2:21]2)[cH:5][cH:6][c:7]1[B:8]1[O:9][C:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[O:16]1.[K+:55].[K+:56].[OH2:63]>>[F:1][c:2]1[cH:3][c:4]([N:17]2[C:18](=[O:27])[O:19][CH:20]([CH2:22][NH:23][C:24]([CH3:25])=[O:26])[CH2:21]2)[cH:5][cH:6][c:7]1-[c:43]1[cH:42][cH:41][c:40]([CH2:39][N:34]([C:33]([O:32][C:28]([CH3:29])([CH3:30])[CH3:31])=[O:47])[CH2:35][CH2:36][CH2:37][F:38])[cH:45][cH:44]1