HRID1565899

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID6342

Acetonitrile

C2H3N

HCID8471

Triethylamine

C6H15N

HCID30165

Iodide ion

I-

HCID80271

Phosphine, tris(2-methylphenyl)-

C21H21P

HCID105144

Palladium(2+)

Pd+2

结构：CCOC(=O)CCC(NC(=O)c1ccc(I)cc1)C(=O)OCC

HCID291290

未命名化合物

结构：CC(C)(C)C(=O)Nc1cc2c(O)n(C=CCOC3CCCCO3)cnc-2n1

HCID178418674

未命名化合物

结构：CCOC(=O)C(CCC(=O)[O-])NC(=O)c1ccc(I)cc1

HCID178471523

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)CCC(NC(=O)c1ccc(C(=Cn2cnc3nc(NC(=O)C(C)(C)C)cc-3c2O)COC2CCCCO2)cc1)C(=O)OCC

HCID178471633

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-484b6635a8f14750b4a2b09d876358b8
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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