HRID154460

反应详情

EQUATION

反应方程式

REACTANTS

反应物

结构：CC(C)(C)OC(=O)N1CCC(CN)(c2ccc(F)cc2)CC1

HCID49760833

tert-Butyl 4-(aminomethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate

C17H25FN2O2

结构：Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)O)c3F)s2)c1

HCID59200397

未命名化合物

PRODUCTS

生成物

结构：Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccc(F)cc5)CCN(C(=O)OC(C)(C)C)CC4)c3F)s2)c1

HCID59321363

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-92f35fe4e07f4b8e9779c4d20a8ab0f2
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

[F:1][c:2]1[c:3]([C:22](=[O:23])[OH:24])[n:4][cH:5][cH:6][c:7]1[S:8][c:9]1[cH:10][n:11][c:12]([NH:14][c:15]2[n:16][cH:17][cH:18][c:19]([CH3:21])[cH:20]2)[s:13]1.[NH2:25][CH2:26][C:27]1([c:40]2[cH:41][cH:42][c:43]([F:46])[cH:44][cH:45]2)[CH2:28][CH2:29][N:30]([C:33](=[O:34])[O:35][C:36]([CH3:37])([CH3:38])[CH3:39])[CH2:31][CH2:32]1>>[F:1][c:2]1[c:3]([C:22](=[O:24])[NH:25][CH2:26][C:27]2([c:40]3[cH:41][cH:42][c:43]([F:46])[cH:44][cH:45]3)[CH2:28][CH2:29][N:30]([C:33](=[O:34])[O:35][C:36]([CH3:37])([CH3:38])[CH3:39])[CH2:31][CH2:32]2)[n:4][cH:5][cH:6][c:7]1[S:8][c:9]1[cH:10][n:11][c:12]([NH:14][c:15]2[n:16][cH:17][cH:18][c:19]([CH3:21])[cH:20]2)[s:13]1