HRID2323122

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6342

Acetonitrile

C2H3N

HCID26255

Tetrafluoroborate

BF4-

HCID81531

Diisopropylethylamine

C8H19N

HCID82191

1-Piperazinecarboxaldehyde

C5H10N2O

HCID130500

未命名化合物

结构：CCCCCc1ccc(CN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)C(Cc2ccccc2)C(=O)O)cc1

HCID67005273

未命名化合物

PRODUCTS

生成物

结构：CCCCCc1ccc(CN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)C(Cc2ccccc2)C(=O)N2CCN(C=O)CC2)cc1

HCID72567381

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7b41dbf1f97a457b8170ffe05fd683b5
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[B-:39]([F:40])([F:41])([F:42])[F:43].[CH2:1]([CH2:2][CH2:3][CH2:4][CH3:5])[c:6]1[cH:7][cH:8][c:9]([CH2:10][N:11]([CH:12]([C:13](=[O:14])[OH:15])[CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[C:23]([CH:24]=[CH:25][c:26]2[cH:27][cH:28][c:29]([C:32]([F:33])([F:34])[F:35])[cH:30][cH:31]2)=[O:36])[cH:37][cH:38]1.[CH3:78][C:79]#[N:80].[CH:61]([N:62]([CH2:63][CH3:64])[CH:65]([CH3:66])[CH3:67])([CH3:68])[CH3:69].[CH:70](=[O:71])[N:72]1[CH2:73][CH2:74][NH:75][CH2:76][CH2:77]1.[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>>[CH2:1]([CH2:2][CH2:3][CH2:4][CH3:5])[c:6]1[cH:7][cH:8][c:9]([CH2:10][N:11]([CH:12]([C:13](=[O:15])[N:75]2[CH2:74][CH2:73][N:72]([CH:70]=[O:71])[CH2:77][CH2:76]2)[CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[C:23]([CH:24]=[CH:25][c:26]2[cH:27][cH:28][c:29]([C:32]([F:33])([F:34])[F:35])[cH:30][cH:31]2)=[O:36])[cH:37][cH:38]1