HRID99221

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID813

Potassium cation

K+

HCID923

Sodium ion

Na+

2 次

HCID6342

Acetonitrile

C2H3N

HCID19660

Carbonate

CO3-2

HCID12060164

2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C11H15BFNO2

结构：Cn1ncc(NC(=O)c2nc(Br)sc2NC(=O)OC(C)(C)C)c1N1CCCC(NC(=O)C(F)(F)F)CC1

HCID87400849

未命名化合物

PRODUCTS

生成物

结构：Cn1ncc(NC(=O)c2nc(-c3ccnc(F)c3)sc2NC(=O)OC(C)(C)C)c1N1CCCC(NC(=O)C(F)(F)F)CC1

HCID178481877

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6932ef72feb749aa827e32b477a55f47
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

[Br:1][c:2]1[s:3][c:4]([NH:30][C:31]([O:32][C:33]([CH3:34])([CH3:35])[CH3:36])=[O:37])[c:5]([C:7]([NH:8][c:9]2[cH:10][n:11][n:12]([CH3:28])[c:13]2[N:14]2[CH2:15][CH2:16][CH:17]([NH:21][C:22]([C:23]([F:24])([F:25])[F:26])=[O:27])[CH2:18][CH2:19][CH2:20]2)=[O:29])[n:6]1.[C:59](=[O:60])([O-:61])[O-:62].[CH3:65][C:66]#[N:67].[F:38][c:39]1[n:40][cH:41][cH:42][c:43]([B:45]2[O:46][C:47]([CH3:48])([CH3:49])[C:50]([CH3:51])([CH3:52])[O:53]2)[cH:44]1.[K+:58].[Na+:63].[Na+:64].[O-:54][C:55]([CH3:56])=[O:57]>>[c:2]1(-[c:43]2[cH:42][cH:41][n:40][c:39]([F:38])[cH:44]2)[s:3][c:4]([NH:30][C:31]([O:32][C:33]([CH3:34])([CH3:35])[CH3:36])=[O:37])[c:5]([C:7]([NH:8][c:9]2[cH:10][n:11][n:12]([CH3:28])[c:13]2[N:14]2[CH2:15][CH2:16][CH:17]([NH:21][C:22]([C:23]([F:24])([F:25])[F:26])=[O:27])[CH2:18][CH2:19][CH2:20]2)=[O:29])[n:6]1