HRID1542595

反应详情

EQUATION

反应方程式

REACTANTS

反应物

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：CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21

HCID636044

1,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)

C39H32OP2

HCID11356823

4-(3-Fluoro-5-mercapto-phenyl)-tetrahydro-pyran-4-carbonitrile

C12H12FNOS

HCID67091375

未命名化合物

PRODUCTS

生成物

结构：Cc1ncc2ccc3cc(Sc4cc(F)cc(C5(C#N)CCOCC5)c4)ccc3n12

HCID67090859

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-59771899a5ef47738a16ffd98ebb805d
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

[Br:1][c:2]1[cH:3][c:4]2[cH:5][cH:6][c:7]3[n:8]([c:9]2[cH:10][cH:11]1)[c:12]([CH3:15])[n:13][cH:14]3.[CH2:83]1[O:84][CH2:85][CH2:86][O:87][CH2:88]1.[CH:32]([N:33]([CH2:34][CH3:35])[CH:36]([CH3:37])[CH3:38])([CH3:39])[CH3:40].[F:16][c:17]1[cH:18][c:19]([C:24]2([C:30]#[N:31])[CH2:25][CH2:26][O:27][CH2:28][CH2:29]2)[cH:20][c:21]([SH:23])[cH:22]1.[O:109]=[C:110]([CH:111]=[CH:112][c:113]1[cH:114][cH:115][cH:116][cH:117][cH:118]1)[CH:119]=[CH:120][c:121]1[cH:122][cH:123][cH:124][cH:125][cH:126]1.[O:127]=[C:128]([CH:129]=[CH:130][c:131]1[cH:132][cH:133][cH:134][cH:135][cH:136]1)[CH:137]=[CH:138][c:139]1[cH:140][cH:141][cH:142][cH:143][cH:144]1.[O:91]=[C:92]([CH:93]=[CH:94][c:95]1[cH:96][cH:97][cH:98][cH:99][cH:100]1)[CH:101]=[CH:102][c:103]1[cH:104][cH:105][cH:106][cH:107][cH:108]1.[Pd:89].[Pd:90].[c:41]1([P:42]([c:43]2[cH:44][cH:45][cH:46][cH:47][cH:48]2)[c:49]2[c:50]3[c:74]([cH:75][cH:76][cH:77]2)[C:71]([CH3:72])([CH3:73])[c:53]2[c:52]([c:57]([P:58]([c:59]4[cH:60][cH:61][cH:62][cH:63][cH:64]4)[c:65]4[cH:66][cH:67][cH:68][cH:69][cH:70]4)[cH:56][cH:55][cH:54]2)[O:51]3)[cH:78][cH:79][cH:80][cH:81][cH:82]1>>[c:2]1([S:23][c:21]2[cH:20][c:19]([C:24]3([C:30]#[N:31])[CH2:25][CH2:26][O:27][CH2:28][CH2:29]3)[cH:18][c:17]([F:16])[cH:22]2)[cH:3][c:4]2[cH:5][cH:6][c:7]3[n:8]([c:9]2[cH:10][cH:11]1)[c:12]([CH3:15])[n:13][cH:14]3