HRID2128534

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID23938

Palladium

2 次

HCID31275

1,4-Dioxane

C4H8O2

HCID95417

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

C17H14O

3 次

HCID4574913

未命名化合物

HCID57970197

未命名化合物

HCID67444238

未命名化合物

PRODUCTS

生成物

结构：CN1CCCN(c2nc(NC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)nc3ccccc23)CC1

HCID178480444

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7753e4ecba7e42feb3099471c420082c
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

[CH2:41]1[O:42][CH2:43][CH2:44][O:45][CH2:46]1.[CH3:47][C:48]([CH3:49])([O-:50])[CH3:51].[CH3:53][CH2:54][O:55][C:56](=[O:57])[CH3:58].[Cl:1][c:2]1[n:3][c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[c:10]([N:12]2[CH2:13][CH2:14][N:15]([CH3:19])[CH2:16][CH2:17][CH2:18]2)[n:11]1.[ClH:20].[NH2:21][CH:22]1[CH2:23][N:24]([C:27]([CH2:28][c:29]2[cH:30][cH:31][c:32]([O:35][C:36]([F:37])([F:38])[F:39])[cH:33][cH:34]2)=[O:40])[CH2:25][CH2:26]1.[Na+:52].[O:62]=[C:63]([CH:64]=[CH:65][c:66]1[cH:67][cH:68][cH:69][cH:70][cH:71]1)[CH:72]=[CH:73][c:74]1[cH:75][cH:76][cH:77][cH:78][cH:79]1.[O:80]=[C:81]([CH:82]=[CH:83][c:84]1[cH:85][cH:86][cH:87][cH:88][cH:89]1)[CH:90]=[CH:91][c:92]1[cH:93][cH:94][cH:95][cH:96][cH:97]1.[O:98]=[C:99]([CH:100]=[CH:101][c:102]1[cH:103][cH:104][cH:105][cH:106][cH:107]1)[CH:108]=[CH:109][c:110]1[cH:111][cH:112][cH:113][cH:114][cH:115]1.[OH2:59].[Pd:60].[Pd:61]>>[c:2]1([NH:21][CH:22]2[CH2:23][N:24]([C:27]([CH2:28][c:29]3[cH:30][cH:31][c:32]([O:35][C:36]([F:37])([F:38])[F:39])[cH:33][cH:34]3)=[O:40])[CH2:25][CH2:26]2)[n:3][c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[c:10]([N:12]2[CH2:13][CH2:14][N:15]([CH3:19])[CH2:16][CH2:17][CH2:18]2)[n:11]1