HRID1200496

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID11

1,2-Dichloroethane

C2H4Cl2

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6385

tert-Butylamine

C4H11N

HCID8857

Ethyl acetate

C4H8O2

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

结构：CC(C)(C)OC(=O)N1CCc2ccc(Cl)c(SCc3ccc(C(=O)O)c(F)c3)c2CC1

HCID57655968

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)NC(=O)c1ccc(CSc2c(Cl)ccc3c2CCN(C(=O)OC(C)(C)C)CC3)cc1F

HCID66706971

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-821e5f5d2948473d9aef3f2fb2423b25
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

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]([S:20][CH2:21][c:22]3[cH:23][c:24]([F:31])[c:25]([C:28](=[O:29])[OH:30])[cH:26][cH:27]3)[c:16]([Cl:19])[cH:17][cH:18]2)[CH2:13][CH2:14]1.[CH2:37]([Cl:38])[CH2:39][Cl:40].[CH3:32][C:33]([CH3:34])([CH3:35])[NH2:36].[CH3:56][CH2:57][O:58][C:59]([CH3:60])=[O:61].[O:51]=[CH:52][N:53]([CH3:54])[CH3:55].[OH:41][n:42]1[c:43]2[c:44]([cH:45][cH:46][cH:47][cH:48]2)[n:49][n:50]1>>[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][CH2:21][c:22]3[cH:23][c:24]([F:31])[c:25]([C:28](=[O:29])[NH:36][C:33]([CH3:32])([CH3:34])[CH3:35])[cH:26][cH:27]3)[c:16]([Cl:19])[cH:17][cH:18]2)[CH2:13][CH2:14]1