HRID114117

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID520737

Methyl 6-chloro-6-oxohexanoate

C7H11ClO3

结构：CSc1sc(C(=N)NC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2N)c1

HCID145857623

未命名化合物

PRODUCTS

生成物

结构：COC(=O)CCCCC(=O)Nc1cccc(C)c1-c1cccc(S(=O)(=O)c2cc(C(=N)NC(=O)OC(C)(C)C)sc2SC)c1

HCID145857617

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6f765aee4799407ea2dea30fcb459fc1
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][C:8](=[NH:9])[c:10]1[s:11][c:12]([S:32][CH3:33])[c:13]([S:15](=[O:16])(=[O:17])[c:18]2[cH:19][c:20](-[c:24]3[c:25]([NH2:31])[cH:26][cH:27][cH:28][c:29]3[CH3:30])[cH:21][cH:22][cH:23]2)[cH:14]1)=[O:34].[CH2:35]1[O:36][CH2:37][CH2:38][CH2:39]1.[CH3:40][O:41][C:42]([CH2:43][CH2:44][CH2:45][CH2:46][C:47](=[O:48])[Cl:49])=[O:50].[CH3:51][CH2:52][O:53][C:54]([CH3:55])=[O:56]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][C:8](=[NH:9])[c:10]1[s:11][c:12]([S:32][CH3:33])[c:13]([S:15](=[O:16])(=[O:17])[c:18]2[cH:19][c:20](-[c:24]3[c:25]([NH:31][C:47]([CH2:46][CH2:45][CH2:44][CH2:43][C:42]([O:41][CH3:40])=[O:50])=[O:48])[cH:26][cH:27][cH:28][c:29]3[CH3:30])[cH:21][cH:22][cH:23]2)[cH:14]1)=[O:34]