HRID140096

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID679

Dimethyl sulfoxide

C2H6OS

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID2773987

1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C10H17BN2O2

结构：CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3ccc(Br)cc32)cc1

HCID59618636

未命名化合物

PRODUCTS

生成物

结构：Cn1cc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc(C(C)(C)C)cc2)Cc2ccc(C(F)(F)F)nc2N3)cn1

HCID59618639

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a4d09e7801984a3aaa9caa8126349e4a
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][cH:4][c:5]2[c:6]([cH:33]1)[N:7]([S:20](=[O:21])(=[O:22])[c:23]1[cH:24][cH:25][c:26]([C:29]([CH3:30])([CH3:31])[CH3:32])[cH:27][cH:28]1)[CH2:8][c:9]1[c:10]([n:12][c:13]([C:16]([F:17])([F:18])[F:19])[cH:14][cH:15]1)[NH:11]2.[C:49](=[O:50])([O-:51])[O-:52].[CH3:34][n:35]1[n:36][cH:37][c:38]([B:40]2[O:41][C:42]([CH3:43])([CH3:44])[C:45]([CH3:46])([CH3:47])[O:48]2)[cH:39]1.[CH3:55][S:56]([CH3:57])=[O:58].[CH3:59][CH2:60][O:61][C:62]([CH3:63])=[O:64].[K+:53].[K+:54].[OH2:65]>>[c:2]1(-[c:38]2[cH:37][n:36][n:35]([CH3:34])[cH:39]2)[cH:3][cH:4][c:5]2[c:6]([cH:33]1)[N:7]([S:20](=[O:21])(=[O:22])[c:23]1[cH:24][cH:25][c:26]([C:29]([CH3:30])([CH3:31])[CH3:32])[cH:27][cH:28]1)[CH2:8][c:9]1[c:10]([n:12][c:13]([C:16]([F:17])([F:18])[F:19])[cH:14][cH:15]1)[NH:11]2