HRID118971

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID23938

Palladium

2 次

HCID27946

1-Pyrrolidinamine

C4H10N2

HCID31275

1,4-Dioxane

C4H8O2

HCID95417

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

C17H14O

3 次

HCID4574913

未命名化合物

HCID57970089

未命名化合物

HCID76677469

未命名化合物

PRODUCTS

生成物

结构：Cc1cc2nc(NC3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3O)nc(N(C)C)c2s1

HCID76677491

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9529931bfb324f158917f708dc4ba20b
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

[CH2:111]1[O:112][CH2:113][CH2:114][O:115][CH2:116]1.[CH3:42][C:43]([CH3:44])([O-:45])[CH3:46].[CH3:48][CH2:49][O:50][C:51](=[O:52])[CH3:53].[Cl:7][c:8]1[n:9][c:10]([N:18]([CH3:19])[CH3:20])[c:11]2[c:12]([n:13]1)[cH:14][c:15]([CH3:17])[s:16]2.[NH2:1][N:2]1[CH2:3][CH2:4][CH2:5][CH2:6]1.[NH2:21][CH:22]1[CH2:23][N:24]([C:28]([CH2:29][c:30]2[cH:31][cH:32][c:33]([O:36][C:37]([F:38])([F:39])[F:40])[cH:34][cH:35]2)=[O:41])[CH2:25][CH:26]1[OH:27].[Na+:47].[O:57]=[C:58]([CH:59]=[CH:60][c:61]1[cH:62][cH:63][cH:64][cH:65][cH:66]1)[CH:67]=[CH:68][c:69]1[cH:70][cH:71][cH:72][cH:73][cH:74]1.[O:75]=[C:76]([CH:77]=[CH:78][c:79]1[cH:80][cH:81][cH:82][cH:83][cH:84]1)[CH:85]=[CH:86][c:87]1[cH:88][cH:89][cH:90][cH:91][cH:92]1.[O:93]=[C:94]([CH:95]=[CH:96][c:97]1[cH:98][cH:99][cH:100][cH:101][cH:102]1)[CH:103]=[CH:104][c:105]1[cH:106][cH:107][cH:108][cH:109][cH:110]1.[OH2:54].[Pd:55].[Pd:56]>>[c:8]1([NH:21][CH:22]2[CH2:23][N:24]([C:28]([CH2:29][c:30]3[cH:31][cH:32][c:33]([O:36][C:37]([F:38])([F:39])[F:40])[cH:34][cH:35]3)=[O:41])[CH2:25][CH:26]2[OH:27])[n:9][c:10]([N:18]([CH3:19])[CH3:20])[c:11]2[c:12]([n:13]1)[cH:14][c:15]([CH3:17])[s:16]2