HRID300596

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID241

Benzene

C6H6

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID7509

Benzenemethanethiol

C7H8S

HCID8471

Triethylamine

C6H15N

结构：COC(=O)C(CC1CO1)NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1

HCID12073922

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(-c2ccc(S(=O)(=O)NC3CC(CSCc4ccccc4)OC3=O)cc2)cc1

HCID23508270

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f32ecdf25b2d4ce699917d636e933a7c
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

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