HRID181003

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID3776

Isopropanol

C3H8O

HCID7815

Benzenethiol, 4-chloro-

C6H5ClS

HCID81531

Diisopropylethylamine

C8H19N

反应SMILES：CC#CCOc1ccc(S(=O)(=O)N(C)C(CCCI)C(=O)OC)cc1

HCID22644817

未命名化合物

PRODUCTS

产物

反应SMILES：CC#CCOc1ccc(S(=O)(=O)N(C)C(CCCSc2ccc(Cl)cc2)C(=O)OC)cc1

HCID22644766

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-f76aeccaf5ec43d9a6130f83b4d97879
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应SMILES

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