HRID311311

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID679

Dimethyl sulfoxide

C2H6OS

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID70541

1-(2,3-Xylyl)piperazine

C12H18N2

结构：Cc1ccc2c3c(ccc2n1)OCC(COS(=O)(=O)c1ccc(Br)cc1)O3

HCID21892070

未命名化合物

PRODUCTS

生成物

结构：Cc1ccc2c3c(ccc2n1)OCC(CN1CCN(c2cccc(C)c2C)CC1)O3

HCID10431285

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f700d553c28647c0b546b3c3cfa61fe5
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

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