HRID2148021

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID769

Bicarbonate Ion

CHO3-

HCID813

Potassium cation

K+

HCID923

Sodium ion

Na+

HCID23938

Palladium

2 次

HCID31275

1,4-Dioxane

C4H8O2

HCID78345

Pyrimidine, 2-bromo-

C4H3BrN2

HCID95417

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

C17H14O

3 次

结构：CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1

HCID2734914

未命名化合物

HCID4574913

未命名化合物

结构：CCOC1CNCC1Nc1nc(CC)c(-c2ccc(OC)nc2C)nc1CC

HCID178467179

未命名化合物

PRODUCTS

生成物

结构：CCOC1CN(c2ncccn2)CC1Nc1nc(CC)c(-c2ccc(OC)nc2C)nc1CC

HCID72822010

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-dd9ab104e75c466792ec7dfe5bd4b46e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[Br:29][c:30]1[n:31][cH:32][cH:33][cH:34][n:35]1.[C:72](=[O:73])([OH:74])[O-:75].[CH2:1]([CH3:2])[O:3][CH:4]1[CH:5]([NH:9][c:10]2[n:11][c:12]([CH2:27][CH3:28])[c:13](-[c:18]3[c:19]([CH3:26])[n:20][c:21]([O:24][CH3:25])[cH:22][cH:23]3)[n:14][c:15]2[CH2:16][CH3:17])[CH2:6][NH:7][CH2:8]1.[CH3:66][C:67]([CH3:68])([O-:69])[CH3:70].[CH:37]([c:38]1[cH:39][cH:40][cH:41][c:42]([CH:43]([CH3:44])[CH3:45])[c:46]1-[n+:47]1[cH:48][cH:49][n:50](-[c:51]2[c:52]([CH:53]([CH3:54])[CH3:55])[cH:56][cH:57][cH:58][c:59]2[CH:60]([CH3:61])[CH3:62])[cH:63]1)([CH3:64])[CH3:65].[Cl-:36].[K+:71].[Na+:76].[O:103]=[C:104]([CH:105]=[CH:106][c:107]1[cH:108][cH:109][cH:110][cH:111][cH:112]1)[CH:113]=[CH:114][c:115]1[cH:116][cH:117][cH:118][cH:119][cH:120]1.[O:121]=[C:122]([CH:123]=[CH:124][c:125]1[cH:126][cH:127][cH:128][cH:129][cH:130]1)[CH:131]=[CH:132][c:133]1[cH:134][cH:135][cH:136][cH:137][cH:138]1.[O:77]1[CH2:78][CH2:79][O:80][CH2:81][CH2:82]1.[O:85]=[C:86]([CH:87]=[CH:88][c:89]1[cH:90][cH:91][cH:92][cH:93][cH:94]1)[CH:95]=[CH:96][c:97]1[cH:98][cH:99][cH:100][cH:101][cH:102]1.[Pd:83].[Pd:84]>>[CH2:1]([CH3:2])[O:3][CH:4]1[CH:5]([NH:9][c:10]2[n:11][c:12]([CH2:27][CH3:28])[c:13](-[c:18]3[c:19]([CH3:26])[n:20][c:21]([O:24][CH3:25])[cH:22][cH:23]3)[n:14][c:15]2[CH2:16][CH3:17])[CH2:6][N:7]([c:30]2[n:31][cH:32][cH:33][cH:34][n:35]2)[CH2:8]1