HRID673127

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID813

Potassium cation

K+

3 次

HCID1061

Phosphate

O4P-3

HCID7943

Dimethyl malonate

C5H8O4

HCID11466

1-Bromo-4-nitrobenzene

C6H4BrNO2

HCID31275

1,4-Dioxane

C4H8O2

HCID105144

Palladium(2+)

Pd+2

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

PRODUCTS

生成物

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

HCID2764303

dimethyl 2-(4-nitrophenyl)malonate

C11H11NO6

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e6416ace57f64d06b7ae072d9418d57b
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

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