HRID169461

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6342

Acetonitrile

C2H3N

HCID26255

Tetrafluoroborate

BF4-

HCID81531

Diisopropylethylamine

C8H19N

HCID130500

未命名化合物

HCID2756031

未命名化合物

HCID68474259

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)NCC1CCCCN1C(=O)c1nc(Br)sc1-c1ccc(F)cc1

HCID68473105

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-45fe9e96386a4b4cb8d99814883f3441
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

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