HRID163964

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID813

Potassium cation

K+

3 次

HCID887

Methanol

CH4O

HCID962

Water

H2O

HCID1061

Phosphate

O4P-3

HCID8071

未命名化合物

HCID28486

Lithium ion

Li+

结构：COC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1

HCID58464478

Benzeneacetic acid, 3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, methyl ester

C15H20BClO4

结构：Cc1nc(C)c(-c2ccc(OS(=O)(=O)C(F)(F)F)c(F)c2)nc1C(N)=O

HCID59627655

未命名化合物

PRODUCTS

生成物

结构：COC(=O)Cc1ccc(-c2ccc(-c3nc(C(N)=O)c(C)nc3C)cc2F)c(Cl)c1

HCID59627722

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-93ff4bacd5524a9d8771f356684dbc30
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

[CH3:58][O:59][CH2:60][CH2:61][O:62][CH3:63].[CH3:64][OH:65].[Cl-:57].[Cl:27][c:28]1[cH:29][c:30]([CH2:43][C:44](=[O:45])[O:46][CH3:47])[cH:31][cH:32][c:33]1[B:34]1[O:35][C:36]([CH3:37])([CH3:38])[C:39]([CH3:40])([CH3:41])[O:42]1.[F:1][C:2]([F:3])([F:4])[S:5]([O:6][c:7]1[c:8]([F:24])[cH:9][c:10](-[c:13]2[n:14][c:15]([C:21]([NH2:22])=[O:23])[c:16]([CH3:20])[n:17][c:18]2[CH3:19])[cH:11][cH:12]1)(=[O:25])=[O:26].[K+:53].[K+:54].[K+:55].[Li+:56].[OH2:66].[P:48]([O-:49])([O-:50])([O-:51])=[O:52]>>[c:7]1(-[c:33]2[c:28]([Cl:27])[cH:29][c:30]([CH2:43][C:44](=[O:45])[O:46][CH3:47])[cH:31][cH:32]2)[c:8]([F:24])[cH:9][c:10](-[c:13]2[n:14][c:15]([C:21]([NH2:22])=[O:23])[c:16]([CH3:20])[n:17][c:18]2[CH3:19])[cH:11][cH:12]1