HRID215185

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

HCID947

Nitrogen

HCID962

Water

H2O

HCID1061

Phosphate

O4P-3

HCID1140

Toluene

C7H8

HCID105144

Palladium(2+)

Pd+2

结构：COC(=O)c1c(C)oc2cc(B3OC(C)(C)C(C)(C)O3)ccc12

HCID57443342

未命名化合物

结构：COC1=C(c2ccccc2)C(OC)(P(C2CCCCC2)C2CCCCC2)CC=C1

HCID66545337

未命名化合物

结构：Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1Br

HCID67271585

4-[(4-Bromo-3-methylphenoxy)methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazole

C20H16BrCl2NO2

PRODUCTS

生成物

结构：COC(=O)c1c(C)oc2cc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3C)ccc12

HCID67272317

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-10f96d08eb8145f1a0dac1e1267fd180
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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