HRID161416

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID679

Dimethyl sulfoxide

C2H6OS

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

2 次

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID1049

Pyridine

C5H5N

HCID8471

Triethylamine

C6H15N

HCID24682

Sulfur trioxide

O3S

HCID498716

未命名化合物

HCID2724440

4-(4-Fluorobenzoyl)piperidine

C12H14FNO

结构：COc1ccc(S(=O)(=O)N(CCO)c2ccccc2OC)cc1

HCID19690094

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(S(=O)(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc2OC)cc1

HCID19689877

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-353282168e584509b100a9af0c50280e
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:56]([BH3-:57])#[N:58].[CH3:24][CH2:25][N:26]([CH2:27][CH3:28])[CH2:29][CH3:30].[CH3:62][S:63]([CH3:64])=[O:65].[CH3:66][OH:67].[CH3:68][C:69](=[O:70])[CH3:71].[F:41][c:42]1[cH:43][cH:44][c:45]([C:46](=[O:47])[CH:48]2[CH2:49][CH2:50][NH:51][CH2:52][CH2:53]2)[cH:54][cH:55]1.[Na+:59].[Na+:61].[OH-:60].[OH2:72].[OH:1][CH2:2][CH2:3][N:4]([S:5](=[O:6])(=[O:7])[c:8]1[cH:9][cH:10][c:11]([O:14][CH3:15])[cH:12][cH:13]1)[c:16]1[c:17]([O:22][CH3:23])[cH:18][cH:19][cH:20][cH:21]1.[S:37](=[O:38])(=[O:39])=[O:40].[n:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1>>[CH2:2]([CH2:3][N:4]([S:5](=[O:6])(=[O:7])[c:8]1[cH:9][cH:10][c:11]([O:14][CH3:15])[cH:12][cH:13]1)[c:16]1[c:17]([O:22][CH3:23])[cH:18][cH:19][cH:20][cH:21]1)[N:51]1[CH2:50][CH2:49][CH:48]([C:46]([c:45]2[cH:44][cH:43][c:42]([F:41])[cH:55][cH:54]2)=[O:47])[CH2:53][CH2:52]1