HRID167430

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

HCID23938

Palladium

2 次

HCID28179

Fluoride

F-

HCID31275

1,4-Dioxane

C4H8O2

HCID95417

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

C17H14O

3 次

HCID581760

3-Thiopheneboronic acid

C4H5BO2S

结构：CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc(Cl)n2)CC1

HCID11045887

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc(-c3ccsc3)n2)CC1

HCID86628634

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-132d9d59f019470a91369bd1fc8372dc
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

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