HRID1539602

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

HCID104967

Cesium(1+)

Cs+

2 次

HCID61644635

1-(4-Bromo-2-fluorophenyl)-2,2,2-trifluoroethan-1-ol

C8H5BrF4O

结构：CC(C)(C)OC(=O)NC(Cc1ccc(-c2cc(Cl)nc(N)n2)cc1)C(=O)O

HCID74404114

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)NC(Cc1ccc(-c2cc(OC(c3ccc(Br)cc3F)C(F)(F)F)nc(N)n2)cc1)C(=O)O

HCID66743050

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ffbf12e967f240cba05af5555ae13835
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

[Br:7][c:8]1[cH:9][c:10]([F:20])[c:11]([CH:14]([C:15]([F:16])([F:17])[F:18])[OH:19])[cH:12][cH:13]1.[C:1](=[O:2])([O-:3])[O-:4].[CH2:49]1[O:50][CH2:51][CH2:52][O:53][CH2:54]1.[CH3:55][CH2:56][O:57][C:58](=[O:59])[CH3:60].[Cs+:5].[Cs+:6].[NH2:21][c:22]1[n:23][c:24]([Cl:47])[cH:25][c:26](-[c:28]2[cH:29][cH:30][c:31]([CH2:34][CH:35]([C:36](=[O:37])[OH:38])[NH:39][C:40](=[O:41])[O:42][C:43]([CH3:44])([CH3:45])[CH3:46])[cH:32][cH:33]2)[n:27]1.[OH2:48]>>[Br:7][c:8]1[cH:9][c:10]([F:20])[c:11]([CH:14]([C:15]([F:16])([F:17])[F:18])[O:19][c:24]2[n:23][c:22]([NH2:21])[n:27][c:26](-[c:28]3[cH:29][cH:30][c:31]([CH2:34][CH:35]([C:36](=[O:37])[OH:38])[NH:39][C:40](=[O:41])[O:42][C:43]([CH3:44])([CH3:45])[CH3:46])[cH:32][cH:33]3)[cH:25]2)[cH:12][cH:13]1