HRID85783

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID1133

Thioglycolic acid

C2H4O2S

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID28486

Lithium ion

Li+

结构：CCOC(=O)CCc1ccc(N(Cc2cccc(-c3c(C)cc(OCC4(O)CCS(=O)CC4)cc3C)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1F

HCID68718060

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)CCc1ccc(NCc2cccc(-c3c(C)cc(OCC4(O)CCS(=O)CC4)cc3C)c2)cc1F

HCID59434131

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e87061ecb268499fae93c58a35b2e759
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

[CH3:61][N:62]([CH3:63])[CH:64]=[O:65].[CH3:66][CH2:67][O:68][C:69](=[O:70])[CH3:71].[F:1][c:2]1[c:3]([CH2:46][CH2:47][C:48](=[O:49])[O:50][CH2:51][CH3:52])[cH:4][cH:5][c:6]([N:8]([S:9]([c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]2[N+:16]([O-:17])=[O:18])(=[O:19])=[O:20])[CH2:21][c:22]2[cH:23][c:24](-[c:28]3[c:29]([CH3:45])[cH:30][c:31]([O:35][CH2:36][C:37]4([OH:44])[CH2:38][CH2:39][S:40](=[O:43])[CH2:41][CH2:42]4)[cH:32][c:33]3[CH3:34])[cH:25][cH:26][cH:27]2)[cH:7]1.[Li+:60].[OH-:59].[OH2:58].[SH:53][CH2:54][C:55]([OH:56])=[O:57]>>[F:1][c:2]1[c:3]([CH2:46][CH2:47][C:48](=[O:49])[O:50][CH2:51][CH3:52])[cH:4][cH:5][c:6]([NH:8][CH2:21][c:22]2[cH:23][c:24](-[c:28]3[c:29]([CH3:45])[cH:30][c:31]([O:35][CH2:36][C:37]4([OH:44])[CH2:38][CH2:39][S:40](=[O:43])[CH2:41][CH2:42]4)[cH:32][c:33]3[CH3:34])[cH:25][cH:26][cH:27]2)[cH:7]1