HRID296140

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID18050

Methyl 3-mercaptopropionate

C4H8O2S

HCID23938

Palladium

2 次

HCID31275

1,4-Dioxane

C4H8O2

HCID81531

Diisopropylethylamine

C8H19N

HCID95417

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

C17H14O

3 次

结构：CC(C)(C)OC(=O)N1CCC(c2csc(Nc3ncc(Br)cc3Oc3ccccc3)n2)CC1

HCID86631480

未命名化合物

PRODUCTS

生成物

结构：COC(=O)CCSc1cnc(Nc2nc(C3CCN(C(=O)OC(C)(C)C)CC3)cs2)c(Oc2ccccc2)c1

HCID86631496

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2ebd9dc710324703a5b5bff2df21becb
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[Br:1][c:2]1[cH:3][c:4]([O:27][c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)[c:5]([NH:8][c:9]2[s:10][cH:11][c:12]([CH:14]3[CH2:15][CH2:16][N:17]([C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[CH2:18][CH2:19]3)[n:13]2)[n:6][cH:7]1.[CH2:34]([N:35]([CH:36]([CH3:37])[CH3:38])[CH:39]([CH3:40])[CH3:41])[CH3:42].[O:106]1[CH2:107][CH2:108][O:109][CH2:110][CH2:111]1.[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].[SH:43][CH2:44][CH2:45][C:46](=[O:47])[O:48][CH3:49]>>[c:2]1([S:43][CH2:44][CH2:45][C:46](=[O:47])[O:48][CH3:49])[cH:3][c:4]([O:27][c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)[c:5]([NH:8][c:9]2[s:10][cH:11][c:12]([CH:14]3[CH2:15][CH2:16][N:17]([C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[CH2:18][CH2:19]3)[n:13]2)[n:6][cH:7]1