HRID2162138

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID769

Bicarbonate Ion

CHO3-

HCID813

Potassium cation

K+

3 次

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID1061

Phosphate

O4P-3

HCID1140

Toluene

C7H8

HCID105144

Palladium(2+)

Pd+2

结构：COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1

HCID11269872

2-Dicyclohexylphosphino-2′,6′-dimethoxybiphenyl

C26H35O2P

HCID57443493

Methyl (4-chloro-2-fluorophenyl)acetate

C9H8ClFO2

结构：CCC(CC)(c1ccc(C#CC(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1

HCID57708948

未命名化合物

PRODUCTS

生成物

结构：CCC(CC)(c1ccc(C#CC(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2ccc(CC(=O)OC)c(F)c2)c(C)c1

HCID57709061

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-adabf3b1b3bb4f4c8c79ab58036bbff5
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[C:104]([O-:105])(=[O:106])[CH3:107].[C:94](=[O:95])([OH:96])[O-:97].[C:99]([O-:100])(=[O:101])[CH3:102].[CH2:51]([CH3:52])[C:53]([CH2:54][CH3:55])([c:56]1[cH:57][c:58]([CH3:77])[c:59]([C:62]#[C:63][C:64]([C:65]([F:66])([F:67])[F:68])([C:69]([F:70])([F:71])[F:72])[O:73][CH2:74][O:75][CH3:76])[cH:60][cH:61]1)[c:78]1[cH:79][c:80]([CH3:93])[c:81]([B:84]2[O:85][C:86]([CH3:87])([CH3:88])[C:89]([CH3:90])([CH3:91])[O:92]2)[cH:82][cH:83]1.[CH3:109][c:110]1[cH:111][cH:112][cH:113][cH:114][cH:115]1.[CH3:1][O:2][C:3]([CH2:4][c:5]1[c:6]([F:12])[cH:7][c:8]([Cl:11])[cH:9][cH:10]1)=[O:13].[CH:14]1([P:15]([CH:16]2[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]2)[c:22]2[cH:23][cH:24][cH:25][cH:26][c:27]2-[c:28]2[c:29]([O:30][CH3:31])[cH:32][cH:33][cH:34][c:35]2[O:36][CH3:37])[CH2:38][CH2:39][CH2:40][CH2:41][CH2:42]1.[K+:48].[K+:49].[K+:50].[Na+:98].[OH2:108].[P:43]([O-:44])([O-:45])([O-:46])=[O:47].[Pd+2:103]>>[CH3:1][O:2][C:3]([CH2:4][c:5]1[c:6]([F:12])[cH:7][c:8](-[c:81]2[c:80]([CH3:93])[cH:79][c:78]([C:53]([CH2:51][CH3:52])([CH2:54][CH3:55])[c:56]3[cH:57][c:58]([CH3:77])[c:59]([C:62]#[C:63][C:64]([C:65]([F:66])([F:67])[F:68])([C:69]([F:70])([F:71])[F:72])[O:73][CH2:74][O:75][CH3:76])[cH:60][cH:61]3)[cH:83][cH:82]2)[cH:9][cH:10]1)=[O:13]