HRID1212647

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

4 次

HCID8028

Tetrahydrofuran

C4H8O

HCID23938

Palladium

2 次

HCID28486

Lithium ion

Li+

HCID31374

Dimethylacetamide

C4H9NO

HCID32051

Zinc (II) cation

Zn+2

HCID95417

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

C17H14O

3 次

HCID12448555

未命名化合物

HCID57691389

未命名化合物

HCID178461726

未命名化合物

PRODUCTS

生成物

结构：CN(C)c1ncc(-c2ccc3nnc(CNC(=O)OC(C)(C)C)n3n2)s1

HCID57691069

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6dc21de769e643009c8a3fb19a13c380
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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