HRID681186

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

3 次

HCID1061

Phosphate

O4P-3

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID3842922

[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile

C14H18BNO2

结构：Cc1nc(C(F)(F)F)ccc1Cn1nc2c(Br)c(-c3ccc(Cl)cc3)ccn2c1=O

HCID57799405

未命名化合物

PRODUCTS

生成物

结构：Cc1nc(C(F)(F)F)ccc1Cn1nc2c(-c3ccc(CC#N)cc3)c(-c3ccc(Cl)cc3)ccn2c1=O

HCID16005202

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-98740c1b98594ad9aa24ba96765f24cf
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

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