HRID155992

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID8071

未命名化合物

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID16217168

[2-Fluoro-6-(trifluoromethyl)phenyl]boronic acid

C7H5BF4O2

结构：FC1(F)CCC(C=Cc2nc3cc(Br)ccc3[nH]2)CC1

HCID178506001

未命名化合物

PRODUCTS

生成物

结构：Fc1cccc(C(F)(F)F)c1-c1ccc2[nH]c(C=CC3CCC(F)(F)CC3)nc2c1

HCID178505686

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-acfb7a3cfed14f89a1487e71a4d23766
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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