HRID163182

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID813

Potassium cation

K+

3 次

HCID962

Water

H2O

HCID1061

Phosphate

O4P-3

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID23938

Palladium

2 次

HCID95417

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

C17H14O

3 次

HCID2773341

4-Bromo-3-fluorobenzoic acid

C7H4BrFO2

结构：COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4)cn2)cc1

HCID45258862

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)O)cc3F)cn2)cc1

HCID59244395

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2f163a6d385b4664832500272d73c9a2
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[Br:41][c:42]1[c:43]([F:51])[cH:44][c:45]([C:46](=[O:47])[OH:48])[cH:49][cH:50]1.[CH3:118][N:119]([CH3:120])[CH:121]=[O:122].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][N:8]([c:9]2[n:10][cH:11][c:12](-[c:15]3[c:16]4[c:17]([n:18][c:19]([N:21]5[CH2:22][CH2:23][O:24][CH2:25][CH2:26]5)[n:20]3)[NH:27][CH2:28][CH2:29]4)[cH:13][n:14]2)[CH2:30][c:31]2[cH:32][cH:33][c:34]([O:37][CH3:38])[cH:35][cH:36]2)[cH:39][cH:40]1.[ClH:60].[K+:57].[K+:58].[K+:59].[O:63]=[C:64]([CH:65]=[CH:66][c:67]1[cH:68][cH:69][cH:70][cH:71][cH:72]1)[CH:73]=[CH:74][c:75]1[cH:76][cH:77][cH:78][cH:79][cH:80]1.[O:81]=[C:82]([CH:83]=[CH:84][c:85]1[cH:86][cH:87][cH:88][cH:89][cH:90]1)[CH:91]=[CH:92][c:93]1[cH:94][cH:95][cH:96][cH:97][cH:98]1.[O:99]=[C:100]([CH:101]=[CH:102][c:103]1[cH:104][cH:105][cH:106][cH:107][cH:108]1)[CH:109]=[CH:110][c:111]1[cH:112][cH:113][cH:114][cH:115][cH:116]1.[OH2:117].[P:52]([O-:53])([O-:54])([O-:55])=[O:56].[Pd:61].[Pd:62]>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][N:8]([c:9]2[n:10][cH:11][c:12](-[c:15]3[c:16]4[c:17]([n:18][c:19]([N:21]5[CH2:22][CH2:23][O:24][CH2:25][CH2:26]5)[n:20]3)[N:27]([c:42]3[c:43]([F:51])[cH:44][c:45]([C:46](=[O:47])[OH:48])[cH:49][cH:50]3)[CH2:28][CH2:29]4)[cH:13][n:14]2)[CH2:30][c:31]2[cH:32][cH:33][c:34]([O:37][CH3:38])[cH:35][cH:36]2)[cH:39][cH:40]1