HRID285863

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

结构：CCN(CC)CCCNc1nc(Cl)c2ccc(=O)n(-c3c(F)cccc3F)c2n1

HCID11951518

未命名化合物

HCID21886703

2-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

C14H19BO4

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：CCN(CC)CCCNc1nc(-c2cccc(C(=O)O)c2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1

HCID57530528

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7aa52ebd093041bc8bc36ed5a0ec53f0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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