HRID291137

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID1140

Toluene

C7H8

HCID13396

Benzonitrile, 4-amino-

C7H6N2

HCID19660

Carbonate

CO3-2

HCID104967

Cesium(1+)

Cs+

2 次

HCID105144

Palladium(2+)

Pd+2

结构：c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1

HCID634876

2,2'-Bis(diphenylphosphino)-1,1'-binaphthyl

C44H32P2

结构：COC(=O)c1ccc(-c2cc(C)c(Oc3nc(Cl)nc4c3ncn4C)c(C)c2)cc1

HCID57747321

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(C)c2)cc1

HCID57747379

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-217f0b169449449fad61ddb0132dd02d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[C:86](=[O:87])([O-:88])[O-:89].[CH3:92][c:93]1[cH:94][cH:95][cH:96][cH:97][cH:98]1.[Cl:1][c:2]1[n:3][c:4]([O:12][c:13]2[c:14]([CH3:30])[cH:15][c:16](-[c:20]3[cH:21][cH:22][c:23]([C:26](=[O:27])[O:28][CH3:29])[cH:24][cH:25]3)[cH:17][c:18]2[CH3:19])[c:5]2[n:6][cH:7][n:8]([CH3:11])[c:9]2[n:10]1.[Cs+:90].[Cs+:91].[NH2:31][c:32]1[cH:33][cH:34][c:35]([C:36]#[N:37])[cH:38][cH:39]1.[O-:100][C:101]([CH3:102])=[O:103].[O-:104][C:105]([CH3:106])=[O:107].[Pd+2:99].[cH:40]1[cH:41][cH:42][c:43]([P:44]([c:45]2[cH:46][cH:47][c:48]3[c:49]([cH:50][cH:51][cH:52][cH:53]3)[c:54]2-[c:55]2[c:56]3[c:57]([cH:58][cH:59][cH:60][cH:61]3)[cH:62][cH:63][c:64]2[P:65]([c:66]2[cH:67][cH:68][cH:69][cH:70][cH:71]2)[c:72]2[cH:73][cH:74][cH:75][cH:76][cH:77]2)[c:78]2[cH:79][cH:80][cH:81][cH:82][cH:83]2)[cH:84][cH:85]1>>[c:2]1([NH:31][c:32]2[cH:33][cH:34][c:35]([C:36]#[N:37])[cH:38][cH:39]2)[n:3][c:4]([O:12][c:13]2[c:14]([CH3:30])[cH:15][c:16](-[c:20]3[cH:21][cH:22][c:23]([C:26](=[O:27])[O:28][CH3:29])[cH:24][cH:25]3)[cH:17][c:18]2[CH3:19])[c:5]2[n:6][cH:7][n:8]([CH3:11])[c:9]2[n:10]1