HRID2321541

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID8071

未命名化合物

结构：CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1

HCID59830883

未命名化合物

HCID59848790

未命名化合物

PRODUCTS

生成物

结构：CC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)c(C#N)c2)CC1

HCID86624986

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3e123d9cf4214eb591b2642844af6d35
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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