HRID1120749

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID8857

Ethyl acetate

C4H8O2

HCID11776

Triphenylphosphine

C18H15P

4 次

HCID19660

Carbonate

CO3-2

HCID23938

Palladium

HCID31275

1,4-Dioxane

C4H8O2

HCID2759358

2-Iodobenzonitrile

C7H4IN

结构：CCOC(=O)c1sc(CC)c(C#N)c1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1

HCID68522129

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)c1sc(CC)c(C#N)c1-c1ccc(-c2ccccc2C#N)cc1

HCID58873051

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c6e0d216ef614055860c8726dff95fc9
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

[C:39](=[O:40])([O-:41])[O-:42].[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[c:6]1[s:7][c:8]([CH2:28][CH3:29])[c:9]([C:26]#[N:27])[c:10]1-[c:11]1[cH:12][cH:13][c:14]([B:17]2[O:18][C:19]([CH3:20])([CH3:21])[C:22]([CH3:23])([CH3:24])[O:25]2)[cH:15][cH:16]1.[CH3:51][CH2:52][O:53][C:54]([CH3:55])=[O:56].[I:30][c:31]1[c:32]([C:33]#[N:34])[cH:35][cH:36][cH:37][cH:38]1.[Na+:43].[Na+:44].[O:45]1[CH2:46][CH2:47][O:48][CH2:49][CH2:50]1.[Pd:57].[c:115]1([P:116]([c:117]2[cH:118][cH:119][cH:120][cH:121][cH:122]2)[c:123]2[cH:124][cH:125][cH:126][cH:127][cH:128]2)[cH:129][cH:130][cH:131][cH:132][cH:133]1.[c:58]1([P:59]([c:60]2[cH:61][cH:62][cH:63][cH:64][cH:65]2)[c:66]2[cH:67][cH:68][cH:69][cH:70][cH:71]2)[cH:72][cH:73][cH:74][cH:75][cH:76]1.[c:77]1([P:78]([c:79]2[cH:80][cH:81][cH:82][cH:83][cH:84]2)[c:85]2[cH:86][cH:87][cH:88][cH:89][cH:90]2)[cH:91][cH:92][cH:93][cH:94][cH:95]1.[c:96]1([P:97]([c:98]2[cH:99][cH:100][cH:101][cH:102][cH:103]2)[c:104]2[cH:105][cH:106][cH:107][cH:108][cH:109]2)[cH:110][cH:111][cH:112][cH:113][cH:114]1>>[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[c:6]1[s:7][c:8]([CH2:28][CH3:29])[c:9]([C:26]#[N:27])[c:10]1-[c:11]1[cH:12][cH:13][c:14](-[c:31]2[c:32]([C:33]#[N:34])[cH:35][cH:36][cH:37][cH:38]2)[cH:15][cH:16]1