HRID2329981

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID9533921

1-(2,2,2-trifluoroethyl)piperazine

C6H11F3N2

结构：COC1CC(S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1C(=O)NC1(C#N)CC1

HCID72340464

未命名化合物

结构：N#CC1(NC(=O)C2CC(S(=O)(=O)c3ccc(Br)cc3C(F)(F)F)CC2OC2CCCC2)CC1

HCID178510612

未命名化合物

PRODUCTS

生成物

结构：N#CC1(NC(=O)C2CC(S(=O)(=O)c3ccc(N4CCN(CC(F)(F)F)CC4)cc3C(F)(F)F)CC2OC2CCCC2)CC1

HCID178510645

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-39a1e2e15d324d4dab0070d0a2205496
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

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