HRID98250

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID19660

Carbonate

CO3-2

HCID2783396

2-Fluoropyridine-4-boronic acid

C5H5BFNO2

结构：CC(C)(C)OC(=O)NC(Cc1ccc(-c2cc(OC(c3ccc(Br)cc3)C(F)(F)F)nc(N)n2)cc1)C(=O)O

HCID178453162

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)NC(Cc1ccc(-c2cc(OC(c3ccc(-c4ccnc(F)c4)cc3)C(F)(F)F)nc(N)n2)cc1)C(=O)O

HCID178453163

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b2ea968acb9d495bb4516e2486a0242f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[CH3:50][C:51]#[N:52].[F:40][c:41]1[n:42][cH:43][cH:44][c:45]([B:47]([OH:48])[OH:49])[cH:46]1.[NH2:1][c:2]1[n:3][c:4]([O:27][CH:28]([C:29]([F:30])([F:31])[F:32])[c:33]2[cH:34][cH:35][c:36]([Br:39])[cH:37][cH:38]2)[cH:5][c:6](-[c:8]2[cH:9][cH:10][c:11]([CH2:14][CH:15]([C:16](=[O:17])[OH:18])[NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[cH:12][cH:13]2)[n:7]1.[Na+:53].[Na+:54].[O-:55][C:56](=[O:57])[O-:58].[OH2:59]>>[NH2:1][c:2]1[n:3][c:4]([O:27][CH:28]([C:29]([F:30])([F:31])[F:32])[c:33]2[cH:34][cH:35][c:36](-[c:45]3[cH:44][cH:43][n:42][c:41]([F:40])[cH:46]3)[cH:37][cH:38]2)[cH:5][c:6](-[c:8]2[cH:9][cH:10][c:11]([CH2:14][CH:15]([C:16](=[O:17])[OH:18])[NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[cH:12][cH:13]2)[n:7]1