HRID112073

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID923

Sodium ion

Na+

HCID1140

Toluene

C7H8

HCID23938

Palladium

2 次

HCID95417

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

C17H14O

3 次

HCID4192171

tert-butyl 3-aminopropanoate

C7H15NO2

HCID4574913

未命名化合物

结构：Fc1cc(Br)ccc1-c1nc2ccc(C3(c4ccccc4)CC3)nc2s1

HCID67111999

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)CCNc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1

HCID67111760

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b1046d52b3d14feba8b61751878a7f94
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

[Br:1][c:2]1[cH:3][c:4]([F:26])[c:5](-[c:8]2[s:9][c:10]3[n:11][c:12]([C:17]4([c:20]5[cH:21][cH:22][cH:23][cH:24][cH:25]5)[CH2:18][CH2:19]4)[cH:13][cH:14][c:15]3[n:16]2)[cH:6][cH:7]1.[CH3:38][C:39]([CH3:40])([O-:41])[CH3:42].[CH3:44][c:45]1[cH:46][cH:47][cH:48][cH:49][cH:50]1.[ClH:27].[NH2:28][CH2:29][CH2:30][C:31](=[O:32])[O:33][C:34]([CH3:35])([CH3:36])[CH3:37].[Na+:43].[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.[O:89]=[C:90]([CH:91]=[CH:92][c:93]1[cH:94][cH:95][cH:96][cH:97][cH:98]1)[CH:99]=[CH:100][c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1.[Pd:51].[Pd:52]>>[c:2]1([NH:28][CH2:29][CH2:30][C:31](=[O:32])[O:33][C:34]([CH3:35])([CH3:36])[CH3:37])[cH:3][c:4]([F:26])[c:5](-[c:8]2[s:9][c:10]3[n:11][c:12]([C:17]4([c:20]5[cH:21][cH:22][cH:23][cH:24][cH:25]5)[CH2:18][CH2:19]4)[cH:13][cH:14][c:15]3[n:16]2)[cH:6][cH:7]1