HRID1236172

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID8071

未命名化合物

HCID8857

Ethyl acetate

C4H8O2

HCID2734389

4-(Trifluoromethyl)phenylboronic acid

C7H6BF3O2

结构：CCOC(=O)C1(c2cc(Br)c(N)c(OCC3CC3)c2)CCC1

HCID57995521

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)C1(c2cc(OCC3CC3)c(N)c(-c3ccc(C(F)(F)F)cc3)c2)CCC1

HCID57995480

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-07f7a7e05cd04521951ef99505c5e3ca
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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