HRID190931

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID887

Methanol

CH4O

HCID947

Nitrogen

HCID962

Water

H2O

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

HCID104967

Cesium(1+)

Cs+

2 次

HCID23115994

5-Bromo-1-(difluoromethyl)pyridin-2(1H)-one

C6H4BrF2NO

结构：CC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O

HCID67019752

未命名化合物

PRODUCTS

生成物

结构：CC(c1ccc(-c2ccc(=O)n(C(F)F)c2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O

HCID75032457

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-12694fa01e2f43f38884cbb9b51ecf81
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[Br:36][c:37]1[cH:38][cH:39][c:40](=[O:46])[n:41]([CH:43]([F:44])[F:45])[cH:42]1.[C:47](=[O:48])([O-:49])[O-:50].[C:55]([OH:56])(=[O:57])[CH3:58].[CH3:59][OH:60].[Cs+:51].[Cs+:52].[N:53]#[N:54].[O:61]1[CH2:62][CH2:63][O:64][CH2:65][CH2:66]1.[OH2:67].[OH:1][C:2]([CH2:3][C:4]1([c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)[CH2:5][CH2:6][N:7]([CH:11]([CH3:12])[c:13]2[cH:14][cH:15][c:16]([B:19]3[O:20][C:21]([CH3:22])([CH3:23])[C:24]([CH3:25])([CH3:26])[O:27]3)[cH:17][cH:18]2)[C:8](=[O:10])[O:9]1)([CH3:34])[CH3:35]>>[OH:1][C:2]([CH2:3][C:4]1([c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)[CH2:5][CH2:6][N:7]([CH:11]([CH3:12])[c:13]2[cH:14][cH:15][c:16](-[c:37]3[cH:38][cH:39][c:40](=[O:46])[n:41]([CH:43]([F:44])[F:45])[cH:42]3)[cH:17][cH:18]2)[C:8](=[O:10])[O:9]1)([CH3:34])[CH3:35]