HRID1152763

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID813

Potassium cation

K+

2 次

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

HCID67468095

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-acetonitrile

C11H16BN3O2

结构：O=C(Nc1cc(F)c(Oc2ccncc2Br)cc1F)c1cccn(-c2ccc(F)cc2)c1=O

HCID68009215

未命名化合物

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：N#CCn1cc(-c2cnccc2Oc2cc(F)c(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)cn1

HCID54596485

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e1536e92f9274a4d96b180ba036f5759
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[Br:1][c:2]1[cH:3][n:4][cH:5][cH:6][c:7]1[O:8][c:9]1[cH:10][c:11]([F:33])[c:12]([NH:16][C:17](=[O:18])[c:19]2[c:20](=[O:32])[n:21](-[c:25]3[cH:26][cH:27][c:28]([F:31])[cH:29][cH:30]3)[cH:22][cH:23][cH:24]2)[cH:13][c:14]1[F:15].[C:51](=[O:52])([O-:53])[O-:54].[CH3:34][C:35]1([CH3:36])[C:37]([CH3:38])([CH3:39])[O:40][B:41]([c:42]2[cH:43][n:44][n:45]([CH2:47][C:48]#[N:49])[cH:46]2)[O:50]1.[K+:55].[K+:56].[Na+:61].[O-:57][C:58]([OH:59])=[O:60].[O:62]1[CH2:63][CH2:64][O:65][CH2:66][CH2:67]1.[OH2:68].[cH:69]1[cH:70][cH:71][c:72]([P:73]([Pd:74]([P:75]([c:76]2[cH:77][cH:78][cH:79][cH:80][cH:81]2)([c:82]2[cH:83][cH:84][cH:85][cH:86][cH:87]2)[c:88]2[cH:89][cH:90][cH:91][cH:92][cH:93]2)([P:94]([c:95]2[cH:96][cH:97][cH:98][cH:99][cH:100]2)([c:101]2[cH:102][cH:103][cH:104][cH:105][cH:106]2)[c:107]2[cH:108][cH:109][cH:110][cH:111][cH:112]2)[P:113]([c:114]2[cH:115][cH:116][cH:117][cH:118][cH:119]2)([c:120]2[cH:121][cH:122][cH:123][cH:124][cH:125]2)[c:126]2[cH:127][cH:128][cH:129][cH:130][cH:131]2)([c:132]2[cH:133][cH:134][cH:135][cH:136][cH:137]2)[c:138]2[cH:139][cH:140][cH:141][cH:142][cH:143]2)[cH:144][cH:145]1>>[c:2]1(-[c:42]2[cH:43][n:44][n:45]([CH2:47][C:48]#[N:49])[cH:46]2)[cH:3][n:4][cH:5][cH:6][c:7]1[O:8][c:9]1[cH:10][c:11]([F:33])[c:12]([NH:16][C:17](=[O:18])[c:19]2[c:20](=[O:32])[n:21](-[c:25]3[cH:26][cH:27][c:28]([F:31])[cH:29][cH:30]3)[cH:22][cH:23][cH:24]2)[cH:13][c:14]1[F:15]