HRID1547722

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

HCID104967

Cesium(1+)

Cs+

2 次

HCID2774010

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C9H15BN2O2

结构：c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1

HCID178420554

未命名化合物

结构：CC(C)(C)OC(=O)N1CCC(c2n[nH]c3c(C(N)=O)cc(Br)cc23)CC1

HCID178451813

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCC(c2n[nH]c3c(C(N)=O)cc(-c4cn[nH]c4)cc23)CC1

HCID178451821

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b82946f0e48844b2ab78c59da8ad2e56
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[C:41](=[O:42])([O-:43])[O-:44].[CH3:27][C:28]1([CH3:29])[C:30]([CH3:31])([CH3:32])[O:33][B:34]([c:35]2[cH:36][n:37][nH:38][cH:39]2)[O:40]1.[Cs+:45].[Cs+:46].[NH2:1][C:2](=[O:3])[c:4]1[cH:5][c:6]([Br:26])[cH:7][c:8]2[c:9]([CH:13]3[CH2:14][CH2:15][N:16]([C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[CH2:17][CH2:18]3)[n:10][nH:11][c:12]12.[O:48]1[CH2:49][CH2:50][O:51][CH2:52][CH2:53]1.[OH2:47].[cH:54]1[cH:55][cH:56][c:57]([P:58]([Pd:59]([P:60]([c:61]2[cH:62][cH:63][cH:64][cH:65][cH:66]2)([c:67]2[cH:68][cH:69][cH:70][cH:71][cH:72]2)[c:73]2[cH:74][cH:75][cH:76][cH:77][cH:78]2)([P:79]([c:80]2[cH:81][cH:82][cH:83][cH:84][cH:85]2)([c:86]2[cH:87][cH:88][cH:89][cH:90][cH:91]2)[c:92]2[cH:93][cH:94][cH:95][cH:96][cH:97]2)[P:98]([c:99]2[cH:100][cH:101][cH:102][cH:103][cH:104]2)([c:105]2[cH:106][cH:107][cH:108][cH:109][cH:110]2)[c:111]2[cH:112][cH:113][cH:114][cH:115][cH:116]2)([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]1>>[NH2:1][C:2](=[O:3])[c:4]1[cH:5][c:6](-[c:35]2[cH:36][n:37][nH:38][cH:39]2)[cH:7][c:8]2[c:9]([CH:13]3[CH2:14][CH2:15][N:16]([C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[CH2:17][CH2:18]3)[n:10][nH:11][c:12]12