HRID121358

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID1140

Toluene

C7H8

HCID23938

Palladium

2 次

HCID95417

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

C17H14O

3 次

HCID398407

1,4-diazabicyclo[3.2.2]nonane

C7H14N2

HCID4574913

未命名化合物

HCID23441223

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)n1c(N2CCN3CCC2CC3)nc2ccccc21

HCID69152029

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-47a50c37dbe64408b68cd94f1373224b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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