HRID164106

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID311

Citric acid

C6H8O7

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID8071

未命名化合物

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID39135

Methyl 4-chloro-2-nitrobenzoate

C8H6ClNO4

结构：CC(C)(C)OC(=O)Nc1ccccc1B1OC(C)(C)C(C)(C)O1

HCID2773231

tert-Butyl [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

C17H26BNO4

PRODUCTS

生成物

结构：COC(=O)c1ccc(-c2ccccc2NC(=O)OC(C)(C)C)cc1[N+](=O)[O-]

HCID66989922

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0c8b11a693e24c7b9ad7006cbcdca87e
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

[CH3:57][CH2:58][O:59][C:60](=[O:61])[CH3:62].[CH3:63][O:64][CH2:65][CH2:66][O:67][CH3:68].[CH3:7][C:8]1([CH3:9])[C:10]([CH3:11])([CH3:12])[O:13][B:14]([c:15]2[c:16]([NH:21][C:22]([O:23][C:24]([CH3:25])([CH3:26])[CH3:27])=[O:28])[cH:17][cH:18][cH:19][cH:20]2)[O:29]1.[Cl:30][c:31]1[cH:32][c:33]([N+:41](=[O:42])[O-:43])[c:34]([C:35](=[O:36])[O:37][CH3:38])[cH:39][cH:40]1.[Na+:1].[Na+:2].[O-:3][C:4](=[O:5])[O-:6].[OH2:69].[OH:44][C:45]([CH2:46][C:47]([C:48](=[O:49])[OH:50])([CH2:51][C:52](=[O:53])[OH:54])[OH:55])=[O:56]>>[c:15]1(-[c:31]2[cH:32][c:33]([N+:41](=[O:42])[O-:43])[c:34]([C:35](=[O:36])[O:37][CH3:38])[cH:39][cH:40]2)[c:16]([NH:21][C:22]([O:23][C:24]([CH3:25])([CH3:26])[CH3:27])=[O:28])[cH:17][cH:18][cH:19][cH:20]1