HRID665573

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID311

Citric acid

C6H8O7

HCID8857

Ethyl acetate

C4H8O2

HCID26255

Tetrafluoroborate

BF4-

HCID31374

Dimethylacetamide

C4H9NO

HCID83681

Tris(1,1-dimethylethyl)phosphine

C12H27P

HCID105144

Palladium(2+)

Pd+2

HCID798932

N-(3-bromophenyl)methanesulfonamide

C7H8BrNO2S

HCID4594378

bis(cyclohexylmethyl)amine

C14H27N

结构：C=Cc1ccc(C(=O)OC(C)(C)C)c(Nc2ccc(F)cc2)c1

HCID68959213

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)c1ccc(C=Cc2cccc(NS(C)(=O)=O)c2)cc1Nc1ccc(F)cc1

HCID68958435

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-bc038a470a52474088a5aa05573df622
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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