HRID664088

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID23938

Palladium

2 次

HCID28179

Fluoride

F-

HCID31275

1,4-Dioxane

C4H8O2

HCID39135

Methyl 4-chloro-2-nitrobenzoate

C8H6ClNO4

HCID83681

Tris(1,1-dimethylethyl)phosphine

C12H27P

HCID95417

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

C17H14O

3 次

HCID104967

Cesium(1+)

Cs+

2 次

结构：CC(C)(C)OC(=O)N(CCc1ccc(B(O)O)cc1)Cc1ccccc1

HCID22171360

C-(1,1-Dimethylethyl) N-[2-(4-boronophenyl)ethyl](phenylmethyl)carbamate

C20H26BNO4

PRODUCTS

生成物

结构：COC(=O)c1ccc(-c2ccc(CCN(Cc3ccccc3)C(=O)OC(C)(C)C)cc2)cc1[N+](=O)[O-]

HCID69103078

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3b6fb33f93454d9f96bb43f63d26bc19
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

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