HRID2340462

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID1140

Toluene

C7H8

HCID19660

Carbonate

CO3-2

HCID23938

Palladium

2 次

HCID95417

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

C17H14O

3 次

HCID104967

Cesium(1+)

Cs+

2 次

HCID205922

1-(1H-Benzimidazol-2-yl)ethan-1-ol

C9H10N2O

结构：Cn1c(C=C2CN(C(=O)OC(C)(C)C)C2)nc2c(N3CCOCC3)nc(Cl)nc21

HCID59605709

未命名化合物

PRODUCTS

生成物

结构：CC(O)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C=C3CN(C(=O)OC(C)(C)C)C3)n(C)c2n1

HCID68791399

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6be68d89109b4b4cbee18ff5a7153db9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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