HRID146552

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID679

Dimethyl sulfoxide

C2H6OS

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID19660

Carbonate

CO3-2

HCID2783211

methyl 3,4,5-trifluorobenzoate

C8H5F3O2

结构：CC(c1cccc2ccccc12)N(CC1CNCCC1c1ccccc1F)C(=O)OC(C)(C)C

HCID178435713

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1cc(F)c(N2CCC(c3ccccc3F)C(CN(C(=O)OC(C)(C)C)C(C)c3cccc4ccccc34)C2)c(F)c1

HCID178498339

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-051c1094f40a4bd8bb3ea9d307bceb2d
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

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