HRID189054

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID1140

Toluene

C7H8

HCID7509

Benzenemethanethiol

C7H8S

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID23938

Palladium

2 次

HCID95417

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

C17H14O

3 次

HCID57667861

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1ccc(SCc2ccccc2)cc1Nc1ccc(F)cc1

HCID57667795

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-92d8802c0ff3430aabd9e4cd8a913206
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

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