HRID99043

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

Dimethylformamide

C3H7NO

HCID8857

Ethyl Acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID104967

Cesium(1+)

Cs+

2 次

HCID86668393

未命名化合物

HCID178503380

未命名化合物

PRODUCTS

产物

HCID67975442

2,2,2-trichloroethyl 3-[3-carbamoyl-8-(methylsulfanyl)-1H-pyrazolo[4,3-h]quinazolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H21Cl3N6O3S

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-8208adff2112474ea8167d82cfaff477
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应SMILES

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