HRID208934

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID679

Dimethyl sulfoxide

C2H6OS

HCID8058

n-Hexane

C6H14

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID57656151

未命名化合物

HCID66706900

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCc2ccc(Cl)c(SCc3ccc(C(=O)c4cccc(C#N)c4)cc3)c2CC1

HCID66706886

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6f1ac60ba6994d549cf3746ded8ab188
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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