HRID182226

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID263

1-Butanol

C4H10O

HCID813

Potassium cation

K+

3 次

HCID1061

Phosphate

O4P-3

HCID23938

Palladium

2 次

HCID95417

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

C17H14O

3 次

HCID591073

4-Formylphenylboronic acid

C7H7BO3

结构：COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1

HCID11269872

2-Dicyclohexylphosphino-2′,6′-dimethoxybiphenyl

C26H35O2P

结构：O=c1n(Cc2ccc(C(F)(F)F)nc2)nc2c(Br)c(-c3ccc(Cl)cc3)ccn12

HCID57799465

8-bromo-7-(4-chlorophenyl)-2-((6-(trifluoromethyl)pyridin-3-yl)methyl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

C19H11BrClF3N4O

PRODUCTS

生成物

结构：O=Cc1ccc(-c2c(-c3ccc(Cl)cc3)ccn3c(=O)n(Cc4ccc(C(F)(F)F)nc4)nc23)cc1

HCID57799463

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d6c90170e752454db19c053c4fe868f6
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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