HRID284552

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6342

Acetonitrile

C2H3N

HCID6422

未命名化合物

HCID81531

Diisopropylethylamine

C8H19N

HCID84468

Trifluoroacetate

C2F3O2-

HCID4962287

2-chloro-1-(5-ethylthien-2-yl)ethanone

C8H9ClOS

结构：CS(=O)(=O)c1ccc(N2CCc3c(OC4CCNCC4)ncnc32)c(F)c1

HCID69064127

未命名化合物

PRODUCTS

生成物

HCID6422

未命名化合物

结构：CCc1ccc(C(=O)CN2CCC(Oc3ncnc4c3CCN4c3ccc(S(C)(=O)=O)cc3F)CC2)s1

HCID24900001

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6d36bd45696043fd9eaecc1ecdc79b41
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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