HRID701967

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)CCCC1

HCID57995561

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)CCCC1

HCID57995494

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-120b2938415640dbb408cea5086d07db
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

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