HRID172512

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID8071

未命名化合物

HCID8857

Ethyl acetate

C4H8O2

HCID11776

Triphenylphosphine

C18H15P

2 次

HCID19660

Carbonate

CO3-2

HCID24290

未命名化合物

HCID2760594

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

C15H18BNO2

结构：CC(C)(C)OC(=O)c1ccc(Br)cc1[N+](=O)[O-]

HCID26369829

tert-Butyl 4-bromo-2-nitrobenzoate

C11H12BrNO4

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)c1ccc(-c2cncc3ccccc23)cc1[N+](=O)[O-]

HCID58508799

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2cae067679d4450bb894fd3e3934941b
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:26][c:27]1[cH:28][c:29]([N+:40](=[O:41])[O-:42])[c:30]([C:31](=[O:32])[O:33][C:34]([CH3:35])([CH3:36])[CH3:37])[cH:38][cH:39]1.[CH3:7][C:8]1([CH3:9])[C:10]([CH3:11])([CH3:12])[O:13][B:14]([c:15]2[cH:16][n:17][cH:18][c:19]3[cH:20][cH:21][cH:22][cH:23][c:24]23)[O:25]1.[CH3:85][CH2:86][O:87][C:88](=[O:89])[CH3:90].[CH3:91][O:92][CH2:93][CH2:94][O:95][CH3:96].[Na+:1].[Na+:2].[O-:3][C:4](=[O:5])[O-:6].[OH2:84].[Pd:43]([Cl:44])[Cl:45].[c:46]1([P:47]([c:48]2[cH:49][cH:50][cH:51][cH:52][cH:53]2)[c:54]2[cH:55][cH:56][cH:57][cH:58][cH:59]2)[cH:60][cH:61][cH:62][cH:63][cH:64]1.[c:65]1([P:66]([c:67]2[cH:68][cH:69][cH:70][cH:71][cH:72]2)[c:73]2[cH:74][cH:75][cH:76][cH:77][cH:78]2)[cH:79][cH:80][cH:81][cH:82][cH:83]1>>[c:15]1(-[c:27]2[cH:28][c:29]([N+:40](=[O:41])[O-:42])[c:30]([C:31](=[O:32])[O:33][C:34]([CH3:35])([CH3:36])[CH3:37])[cH:38][cH:39]2)[cH:16][n:17][cH:18][c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]12