HRID1207008

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID16028

Tetrabutylammonium

C16H36N+

HCID30165

Iodide ion

I-

HCID345420

4-Fluoro-4'-hydroxybiphenyl

C12H9FO

结构：CC(C)(C)OC(=O)C(C)(C)Sc1nc(C(=O)CCl)cs1

HCID58451403

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)C(C)(C)Sc1nc(C(=O)COc2ccc(-c3ccc(F)cc3)cc2)cs1

HCID58451400

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-73bdba7677dc4ee9b937f8ad1d9260d9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([C:7]([CH3:8])([CH3:9])[S:10][c:11]1[s:12][cH:13][c:14]([C:16]([CH2:17][Cl:18])=[O:19])[n:15]1)=[O:20].[CH2:46]([N+:47]([CH2:48][CH2:49][CH2:50][CH3:51])([CH2:52][CH2:53][CH2:54][CH3:55])[CH2:56][CH2:57][CH2:58][CH3:59])[CH2:60][CH2:61][CH3:62].[CH3:38][c:39]1[cH:40][cH:41][cH:42][cH:43][cH:44]1.[F:21][c:22]1[cH:23][cH:24][c:25](-[c:28]2[cH:29][cH:30][c:31]([OH:34])[cH:32][cH:33]2)[cH:26][cH:27]1.[I-:45].[Na+:36].[OH-:35].[OH2:37]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([C:7]([CH3:8])([CH3:9])[S:10][c:11]1[s:12][cH:13][c:14]([C:16]([CH2:17][O:34][c:31]2[cH:30][cH:29][c:28](-[c:25]3[cH:24][cH:23][c:22]([F:21])[cH:27][cH:26]3)[cH:33][cH:32]2)=[O:19])[n:15]1)=[O:20]