HRID195242

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

结构：CCn1c(=O)c(Cl)nc2cnn(-c3ccc(F)cc3F)c21

HCID67197346

未命名化合物

HCID67198949

3-Borono-5-fluoro-4-methylbenzoic acid

C8H8BFO4

结构：c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1

HCID178420554

未命名化合物

PRODUCTS

生成物

结构：CCn1c(=O)c(-c2cc(C(=O)O)cc(F)c2C)nc2cnn(-c3ccc(F)cc3F)c21

HCID67199604

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-924553769f234679ba8bec42fa7da867
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

[B:1]([OH:2])([OH:3])[c:4]1[cH:5][c:6]([C:7](=[O:8])[OH:9])[cH:10][c:11]([F:14])[c:12]1[CH3:13].[CH3:36][CH2:37][O:38][C:39]([CH3:40])=[O:41].[Cl:15][c:16]1[c:17](=[O:35])[n:18]([CH2:33][CH3:34])[c:19]2[c:20]([n:21]1)[cH:22][n:23][n:24]2-[c:25]1[c:26]([F:32])[cH:27][c:28]([F:31])[cH:29][cH:30]1.[Na+:48].[Na+:49].[O-:50][C:51](=[O:52])[O-:53].[O:42]1[CH2:43][CH2:44][O:45][CH2:46][CH2:47]1.[cH:54]1[cH:55][cH:56][c:57]([P:58]([Pd:59]([P:60]([c:61]2[cH:62][cH:63][cH:64][cH:65][cH:66]2)([c:67]2[cH:68][cH:69][cH:70][cH:71][cH:72]2)[c:73]2[cH:74][cH:75][cH:76][cH:77][cH:78]2)([P:79]([c:80]2[cH:81][cH:82][cH:83][cH:84][cH:85]2)([c:86]2[cH:87][cH:88][cH:89][cH:90][cH:91]2)[c:92]2[cH:93][cH:94][cH:95][cH:96][cH:97]2)[P:98]([c:99]2[cH:100][cH:101][cH:102][cH:103][cH:104]2)([c:105]2[cH:106][cH:107][cH:108][cH:109][cH:110]2)[c:111]2[cH:112][cH:113][cH:114][cH:115][cH:116]2)([c:117]2[cH:118][cH:119][cH:120][cH:121][cH:122]2)[c:123]2[cH:124][cH:125][cH:126][cH:127][cH:128]2)[cH:129][cH:130]1>>[c:4]1(-[c:16]2[c:17](=[O:35])[n:18]([CH2:33][CH3:34])[c:19]3[c:20]([n:21]2)[cH:22][n:23][n:24]3-[c:25]2[c:26]([F:32])[cH:27][c:28]([F:31])[cH:29][cH:30]2)[cH:5][c:6]([C:7](=[O:8])[OH:9])[cH:10][c:11]([F:14])[c:12]1[CH3:13]