HRID313526

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

结构：COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12

HCID16039067

未命名化合物

HCID59825086

未命名化合物

PRODUCTS

生成物

结构：COC(=O)C(O)c1cccc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)n1

HCID59825111

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9129f32fe6a7412fa499cc014531b02e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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