HRID2350691

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

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID22392014

[5-(Methylsulfanyl)pyridin-3-yl]boronic acid

C6H8BNO2S

结构：COc1ccc(Oc2nc(Cl)ncc2NCC2CCCN2C(=O)OC(C)(C)C)cc1

HCID76713116

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(Oc2nc(-c3cncc(SC)c3)ncc2NCC2CCCN2C(=O)OC(C)(C)C)cc1

HCID67200007

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-bfc0a92fd1844f81a1d5b331f30a4a6d
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]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH:9]([CH2:13][NH:14][c:15]2[c:16]([O:22][c:23]3[cH:24][cH:25][c:26]([O:29][CH3:30])[cH:27][cH:28]3)[n:17][c:18]([Cl:21])[n:19][cH:20]2)[CH2:10][CH2:11][CH2:12]1.[CH3:31][S:32][c:33]1[cH:34][c:35]([B:39]([OH:40])[OH:41])[cH:36][n:37][cH:38]1.[CH3:48][CH2:49][OH:50].[CH3:52][CH2:53][O:54][C:55]([CH3:56])=[O:57].[K+:42].[K+:43].[O-:44][C:45]([O-:46])=[O:47].[OH2:51]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH:9]([CH2:13][NH:14][c:15]2[c:16]([O:22][c:23]3[cH:24][cH:25][c:26]([O:29][CH3:30])[cH:27][cH:28]3)[n:17][c:18](-[c:35]3[cH:34][c:33]([S:32][CH3:31])[cH:38][n:37][cH:36]3)[n:19][cH:20]2)[CH2:10][CH2:11][CH2:12]1