HRID150630

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID9886

Hexafluorophosphate ion

F6P-

HCID81531

Diisopropylethylamine

C8H19N

HCID124656

Isoquinoline-3-carboxylic acid

C10H7NO2

HCID130500

未命名化合物

HCID66940321

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1cc(C#N)cc2[nH]c(NC(=O)c3cc4ccccc4cn3)nc12

HCID58026364

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-821a09b7a1304305ad7812d58c30f48d
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

[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([C:15]#[N:16])[cH:8][c:9]2[nH:10][c:11]([NH2:14])[n:12][c:13]12.[CH:55]([N:56]([CH2:57][CH3:58])[CH:59]([CH3:60])[CH3:61])([CH3:62])[CH3:63].[O:64]=[CH:65][N:66]([CH3:67])[CH3:68].[OH2:17].[P-:31]([F:32])([F:33])([F:34])([F:35])([F:36])[F:37].[cH:18]1[n:19][c:20]([C:28](=[O:29])[OH:30])[cH:21][c:22]2[cH:23][cH:24][cH:25][cH:26][c:27]12.[n:38]1([O:39][C:40]([N:41]([CH3:42])[CH3:43])=[N+:44]([CH3:45])[CH3:46])[c:47]2[cH:48][cH:49][cH:50][cH:51][c:52]2[n:53][n:54]1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([C:15]#[N:16])[cH:8][c:9]2[nH:10][c:11]([NH:14][C:28]([c:20]3[n:19][cH:18][c:27]4[c:22]([cH:21]3)[cH:23][cH:24][cH:25][cH:26]4)=[O:29])[n:12][c:13]12