HRID149552

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：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

HCID24765543

未命名化合物

PRODUCTS

生成物

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

HCID24765636

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d40675c3dfbf4ade907c9185996d07b1
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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