HRID165947

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID9886

Hexafluorophosphate ion

F6P-

HCID81531

Diisopropylethylamine

C8H19N

HCID130500

未命名化合物

结构：N#Cc1ccccc1-c1ccc(C(=O)O)c(NCCc2cccc(F)c2)n1

HCID57542304

未命名化合物

HCID57542432

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)NCc1ncccc1CNC(=O)c1ccc(-c2ccccc2C#N)nc1NCCc1cccc(F)c1

HCID57542397

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-694aa2c74a7c48308dfb45fe5f548866
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[C:1](#[N:2])[c:3]1[c:4](-[c:9]2[n:10][c:11]([NH:18][CH2:19][CH2:20][c:21]3[cH:22][c:23]([F:27])[cH:24][cH:25][cH:26]3)[c:12]([C:13](=[O:14])[OH:15])[cH:16][cH:17]2)[cH:5][cH:6][cH:7][cH:8]1.[CH:28]([N:29]([CH2:30][CH3:31])[CH:32]([CH3:33])[CH3:34])([CH3:35])[CH3:36].[NH2:61][CH2:62][c:63]1[c:64]([CH2:69][NH:70][C:71]([O:72][C:73]([CH3:74])([CH3:75])[CH3:76])=[O:77])[n:65][cH:66][cH:67][cH:68]1.[O:78]=[CH:79][N:80]([CH3:81])[CH3:82].[P-:37]([F:38])([F:39])([F:40])([F:41])([F:42])[F:43].[n:44]1([O:45][C:46]([N:47]([CH3:48])[CH3:49])=[N+:50]([CH3:51])[CH3:52])[c:53]2[cH:54][cH:55][cH:56][cH:57][c:58]2[n:59][n:60]1>>[C:1](#[N:2])[c:3]1[c:4](-[c:9]2[n:10][c:11]([NH:18][CH2:19][CH2:20][c:21]3[cH:22][c:23]([F:27])[cH:24][cH:25][cH:26]3)[c:12]([C:13](=[O:14])[NH:61][CH2:62][c:63]3[c:64]([CH2:69][NH:70][C:71]([O:72][C:73]([CH3:74])([CH3:75])[CH3:76])=[O:77])[n:65][cH:66][cH:67][cH:68]3)[cH:16][cH:17]2)[cH:5][cH:6][cH:7][cH:8]1