HRID1575663

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID6212

Chloroform

CHCl3

HCID23938

Palladium

2 次

HCID31275

1,4-Dioxane

C4H8O2

HCID95417

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

C17H14O

3 次

HCID119047

Phenoxide

C6H5O-

HCID16643314

未命名化合物

结构：CC(C)(O)c1ccc(-c2ccc(Cl)cc2)c2nc(Br)nn12

HCID67335547

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(N2CCC(Nc3nc4c(-c5ccc(Cl)cc5)ccc(C(C)(C)O)n4n3)CC2)ncn1

HCID53353630

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8c517d09ccbb4199814c2a519a37c300
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

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