HRID2310442

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID81531

Diisopropylethylamine

C8H19N

HCID22647295

tert-Butyl 4-(1-aminoethyl)piperidine-1-carboxylate

C12H24N2O2

结构：CCOP(=O)(OCC)Oc1ncc(C#N)c(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(C(F)(F)F)cc23)n1

HCID59414344

未命名化合物

PRODUCTS

生成物

结构：Cc1ccc(S(=O)(=O)n2cc(-c3nc(NC(C)C4CCN(C(=O)OC(C)(C)C)CC4)ncc3C#N)c3cc(C(F)(F)F)cnc32)cc1

HCID178427350

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8861dd224ef54d9db43c830c6cffed39
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

[CH2:66]1[O:67][CH2:68][CH2:69][CH2:70]1.[CH3:71][CH2:72][O:73][C:74](=[O:75])[CH3:76].[CH:57]([N:58]([CH:59]([CH3:60])[CH3:61])[CH2:62][CH3:63])([CH3:64])[CH3:65].[NH2:41][CH:42]([CH3:43])[CH:44]1[CH2:45][CH2:46][N:47]([C:50](=[O:51])[O:52][C:53]([CH3:54])([CH3:55])[CH3:56])[CH2:48][CH2:49]1.[P:1]([O:2][CH2:3][CH3:35])([O:36][CH2:37][CH3:38])([O:39][c:4]1[n:5][cH:6][c:7]([C:33]#[N:34])[c:8](-[c:10]2[cH:11][n:12]([S:23](=[O:24])(=[O:25])[c:26]3[cH:27][cH:28][c:29]([CH3:30])[cH:31][cH:32]3)[c:13]3[n:14][cH:15][c:16]([C:19]([F:20])([F:21])[F:22])[cH:17][c:18]23)[n:9]1)=[O:40]>>[c:4]1([NH:41][CH:42]([CH3:43])[CH:44]2[CH2:45][CH2:46][N:47]([C:50](=[O:51])[O:52][C:53]([CH3:54])([CH3:55])[CH3:56])[CH2:48][CH2:49]2)[n:5][cH:6][c:7]([C:33]#[N:34])[c:8](-[c:10]2[cH:11][n:12]([S:23](=[O:24])(=[O:25])[c:26]3[cH:27][cH:28][c:29]([CH3:30])[cH:31][cH:32]3)[c:13]3[n:14][cH:15][c:16]([C:19]([F:20])([F:21])[F:22])[cH:17][c:18]23)[n:9]1