HRID197388

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID1140

Toluene

C7H8

HCID6386

tert-Butyl alcohol

C4H10O

HCID23938

Palladium

2 次

HCID95417

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

C17H14O

3 次

HCID3734338

Benzenethiol, 2-ethyl-

C8H10S

结构：CC1(C)C(=O)NC(=O)N1CCNc1nccc(-c2ccc(I)s2)n1

HCID60204465

未命名化合物

PRODUCTS

生成物

结构：CCc1ccccc1Sc1ccc(-c2ccnc(NCCN3C(=O)NC(=O)C3(C)C)n2)s1

HCID60204239

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-97d2695b66ac41a39e3249e0a8039ba0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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