HRID174042

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID16028

Tetrabutylammonium

C16H36N+

HCID30165

Iodide ion

I-

HCID31374

Dimethylacetamide

C4H9NO

HCID166653

Hydride

H-

HCID954261

Ethyl 4-(bromomethyl)benzoate

C10H11BrO2

结构：CC(c1ccc(O)cc1Cl)C(O)(c1cnc2ccccc2c1)C(F)(F)F

HCID57421299

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)c1ccc(COc2ccc(C(C)C(O)(c3cnc4ccccc4c3)C(F)(F)F)c(Cl)c2)cc1

HCID66699025

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-21ebac36c5de4936af3e995c5ff3220c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH2:29]([CH3:30])[O:31][C:32]([c:33]1[cH:34][cH:35][c:36]([CH2:39][Br:40])[cH:37][cH:38]1)=[O:41].[CH2:50]([N+:51]([CH2:52][CH2:53][CH2:54][CH3:55])([CH2:56][CH2:57][CH2:58][CH3:59])[CH2:60][CH2:61][CH2:62][CH3:63])[CH2:64][CH2:65][CH3:66].[CH3:43][N:44]([CH3:45])[C:46](=[O:47])[CH3:48].[Cl:1][c:2]1[cH:3][c:4]([OH:26])[cH:5][cH:6][c:7]1[CH:8]([C:9]([C:10]([F:11])([F:12])[F:13])([c:14]1[cH:15][n:16][c:17]2[cH:18][cH:19][cH:20][cH:21][c:22]2[cH:23]1)[OH:24])[CH3:25].[H-:28].[I-:49].[Na+:27].[OH2:42]>>[Cl:1][c:2]1[cH:3][c:4]([O:26][CH2:39][c:36]2[cH:35][cH:34][c:33]([C:32]([O:31][CH2:29][CH3:30])=[O:41])[cH:38][cH:37]2)[cH:5][cH:6][c:7]1[CH:8]([C:9]([C:10]([F:11])([F:12])[F:13])([c:14]1[cH:15][n:16][c:17]2[cH:18][cH:19][cH:20][cH:21][c:22]2[cH:23]1)[OH:24])[CH3:25]