HRID167263

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

2 次

HCID11251

3-Methyl-2-butanone

C5H10O

HCID15413

Methyl tert-butyl ether

C5H12O

HCID24841

Hydrogen iodide

HCID30165

Iodide ion

I-

结构：CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)cc1-c1ccccc1Cl

HCID23502837

未命名化合物

PRODUCTS

生成物

结构：CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(I)cc1-c1ccccc1Cl

HCID23502790

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-24ae2a3fa5ee479db292e88e90ac3ff8
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

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