HRID816239

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

3 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID3681305

Hydrogen phosphate

HO4P-2

结构：Cc1c(-c2ccnn2-c2ccc(C#N)cc2)cc(C(=O)NCC[N+]2(C)CCCC2)c(=O)n1-c1cccc(C(F)(F)F)c1

HCID58218044

未命名化合物

结构：CC1(C)OB(c2ccnn2-c2ccc(C#N)cc2)OC1(C)C

HCID58432785

4-[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]benzonitrile

C16H18BN3O2

结构：CCOC(=O)c1cc(I)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O

HCID59455876

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)c1cc(-c2ccnn2-c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O

HCID58218050

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-49f24f632ba24c83a09ac0ad85ef0cc7
来源数据集: Test data from https://doi.org/10.1039/C8SC04228D
DOI: 10.1039/C8SC04228D
来源说明: Test data from https://doi.org/10.1039/C8SC04228D

反应 SMILES

[C:25]([O-:26])(=[O:27])[CH3:28].[C:29](#[N:30])[c:31]1[cH:32][cH:33][c:34](-[n:37]2[n:38][cH:39][cH:40][c:41]2-[c:42]2[cH:43][c:44]([C:45]([NH:46][CH2:47][CH2:48][N+:49]3([CH3:50])[CH2:51][CH2:52][CH2:53][CH2:54]3)=[O:55])[c:56](=[O:57])[n:58](-[c:59]3[cH:60][cH:61][cH:62][c:63]([C:64]([F:65])([F:66])[F:67])[cH:68]3)[c:69]2[CH3:70])[cH:35][cH:36]1.[CH3:81][C:82]1([CH3:83])[C:84]([CH3:85])([CH3:86])[O:87][B:88]([c:89]2[n:90](-[c:91]3[cH:92][cH:93][c:94]([C:95]#[N:96])[cH:97][cH:98]3)[n:99][cH:100][cH:101]2)[O:102]1.[I:1][c:2]1[cH:3][c:4]([C:20](=[O:21])[O:22][CH2:23][CH3:24])[c:5](=[O:19])[n:6](-[c:9]2[cH:10][c:11]([C:15]([F:16])([F:17])[F:18])[cH:12][cH:13][cH:14]2)[c:7]1[CH3:8].[K+:79].[K+:80].[O:103]=[CH:104][N:105]([CH3:106])[CH3:107].[OH2:71].[OH2:72].[OH2:73].[P:74]([O-:75])([O-:76])([OH:77])=[O:78]>>[c:2]1(-[c:41]2[n:37](-[c:34]3[cH:33][cH:32][c:31]([C:29]#[N:30])[cH:36][cH:35]3)[n:38][cH:39][cH:40]2)[cH:3][c:4]([C:20](=[O:21])[O:22][CH2:23][CH3:24])[c:5](=[O:19])[n:6](-[c:9]2[cH:10][c:11]([C:15]([F:16])([F:17])[F:18])[cH:12][cH:13][cH:14]2)[c:7]1[CH3:8]