HRID676930

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID8071

未命名化合物

HCID19660

Carbonate

CO3-2

结构：CCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1

HCID2734618

Ethyl 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C15H21BO4

结构：COc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(Br)c1)=NC(C)(C)C2

HCID22343796

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)c1ccc(-c2cccc(C3=NC(C)(C)Cc4cc(OC)c5c(c43)CC(C)(C)O5)c2)cc1

HCID69564400

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b74fb45c00ac42b2a0b6c7d7283277f2
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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