HRID686112

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID19660

Carbonate

CO3-2

结构：CC(C)(C)OC(=O)N1CCN(c2ccc(B(O)O)cc2)CC1

HCID5233014

4-(4-BOC-Piperazino)phenylboronic acid

C15H23BN2O4

结构：COc1ccc(COC(=O)C(CC(C)C)Nc2nn(C(=O)OC(C)(C)C)cc2Br)cc1

HCID22236030

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(COC(=O)C(CC(C)C)Nc2nn(C(=O)OC(C)(C)C)cc2-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1

HCID22235739

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0ede789679224a2db4628f2ecd7bf476
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[c:3]([NH:14][CH:15]([CH2:16][CH:17]([CH3:18])[CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]2[cH:25][cH:26][c:27]([O:30][CH3:31])[cH:28][cH:29]2)[n:4][n:5]([C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[cH:6]1.[C:32]([CH3:33])([CH3:34])([CH3:35])[O:36][C:37](=[O:38])[N:39]1[CH2:40][CH2:41][N:42]([c:45]2[cH:46][cH:47][c:48]([B:51]([OH:52])[OH:53])[cH:49][cH:50]2)[CH2:43][CH2:44]1.[Na+:54].[Na+:55].[O-:56][C:57](=[O:58])[O-:59].[O:61]=[CH:62][N:63]([CH3:64])[CH3:65].[OH2:60]>>[c:2]1(-[c:48]2[cH:47][cH:46][c:45]([N:42]3[CH2:41][CH2:40][N:39]([C:37]([O:36][C:32]([CH3:33])([CH3:34])[CH3:35])=[O:38])[CH2:44][CH2:43]3)[cH:50][cH:49]2)[c:3]([NH:14][CH:15]([CH2:16][CH:17]([CH3:18])[CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]2[cH:25][cH:26][c:27]([O:30][CH3:31])[cH:28][cH:29]2)[n:4][n:5]([C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[cH:6]1