HRID146979

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID19660

Carbonate

CO3-2

结构：CC1(C)OB(c2ccc(N)c([N+](=O)[O-])c2)OC1(C)C

HCID16217914

2-Nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C12H17BN2O4

结构：CC(c1ccc(Br)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O

HCID66869825

未命名化合物

PRODUCTS

生成物

结构：CC(c1ccc(-c2ccc(N)c([N+](=O)[O-])c2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O

HCID178435793

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8882c53ce9414fe1b3598acca83aa8d1
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

[Br:1][c:2]1[cH:3][cH:4][c:5]([CH:8]([CH3:9])[N:10]2[C:11](=[O:27])[O:12][C:13]([c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)([CH2:22][C:23]([CH3:24])([CH3:25])[OH:26])[CH2:14][CH2:15]2)[cH:6][cH:7]1.[C:47](=[O:48])([O-:49])[O-:50].[N+:28](=[O:29])([O-:30])[c:31]1[c:32]([NH2:46])[cH:33][cH:34][c:35]([B:37]2[O:38][C:39]([CH3:40])([CH3:41])[C:42]([CH3:43])([CH3:44])[O:45]2)[cH:36]1.[Na+:51].[Na+:52].[OH2:53]>>[c:2]1(-[c:35]2[cH:34][cH:33][c:32]([NH2:46])[c:31]([N+:28](=[O:29])[O-:30])[cH:36]2)[cH:3][cH:4][c:5]([CH:8]([CH3:9])[N:10]2[C:11](=[O:27])[O:12][C:13]([c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)([CH2:22][C:23]([CH3:24])([CH3:25])[OH:26])[CH2:14][CH2:15]2)[cH:6][cH:7]1