HRID1127662

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

3 次

HCID962

Water

H2O

HCID1061

Phosphate

O4P-3

HCID23938

Palladium

2 次

HCID31275

1,4-Dioxane

C4H8O2

HCID73743

4-Bromoisoquinoline

C9H6BrN

HCID95417

1,5-Diphenyl-1,4-pentadien-3-one

C17H14O

3 次

结构：COC(=O)c1ccc(C#N)c(B2OC(C)(C)C(C)(C)O2)c1

HCID56973105

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1ccc(C#N)c(-c2cncc3ccccc23)c1

HCID66599496

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-97b198083f414901acb10727aabef1b7
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[Br:22][c:23]1[cH:24][n:25][cH:26][c:27]2[cH:28][cH:29][cH:30][cH:31][c:32]12.[CH3:1][O:2][C:3]([c:4]1[cH:5][c:6]([B:12]2[O:13][C:14]([CH3:15])([CH3:16])[C:17]([CH3:18])([CH3:19])[O:20]2)[c:7]([C:10]#[N:11])[cH:8][cH:9]1)=[O:21].[K+:38].[K+:39].[K+:40].[O:41]1[CH2:42][CH2:43][O:44][CH2:45][CH2:46]1.[O:50]=[C:51]([CH:52]=[CH:53][c:54]1[cH:55][cH:56][cH:57][cH:58][cH:59]1)[CH:60]=[CH:61][c:62]1[cH:63][cH:64][cH:65][cH:66][cH:67]1.[O:68]=[C:69]([CH:70]=[CH:71][c:72]1[cH:73][cH:74][cH:75][cH:76][cH:77]1)[CH:78]=[CH:79][c:80]1[cH:81][cH:82][cH:83][cH:84][cH:85]1.[O:86]=[C:87]([CH:88]=[CH:89][c:90]1[cH:91][cH:92][cH:93][cH:94][cH:95]1)[CH:96]=[CH:97][c:98]1[cH:99][cH:100][cH:101][cH:102][cH:103]1.[OH2:47].[P:33]([O-:34])([O-:35])([O-:36])=[O:37].[Pd:48].[Pd:49]>>[CH3:1][O:2][C:3]([c:4]1[cH:5][c:6](-[c:23]2[cH:24][n:25][cH:26][c:27]3[cH:28][cH:29][cH:30][cH:31][c:32]23)[c:7]([C:10]#[N:11])[cH:8][cH:9]1)=[O:21]