HRID2130143

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

HCID8028

Tetrahydrofuran

C4H8O

HCID19660

Carbonate

CO3-2

HCID2783211

methyl 3,4,5-trifluorobenzoate

C8H5F3O2

结构：CC(c1cccc2ccccc12)N(CC1CCNCC1c1ccccc1)C(=O)OC(C)(C)C

HCID72536010

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1cc(F)c(N2CCC(CN(C(=O)OC(C)(C)C)C(C)c3cccc4ccccc34)C(c3ccccc3)C2)c(F)c1

HCID178498340

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6418fbd3284b407da41a9c4d2e27c488
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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