HRID1564045

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID201262

Benzeneboronic acid, p-methoxy-

C7H9BO3

结构：CC(C)(C)OC(=O)N1CCN(c2ccc3c(Br)cn(-c4ccncc4)c3c2)CC1

HCID50991462

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(-c2cn(-c3ccncc3)c3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc23)cc1

HCID50991548

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c2a0ef7d14b64944aa00e894f6bb4160
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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