HRID1540386

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID1032

未命名化合物

结构：O=C(OC(=O)c1ccccc1S(=O)(=O)O)c1ccccc1S(=O)(=O)O

HCID13795534

未命名化合物

结构：CN1CCC(C2(O)c3ccccc3Oc3ccc(C(F)(F)F)cc32)CC1

HCID20357529

9-(1-Methylpiperidin-4-yl)-2-(trifluoromethyl)-9H-xanthen-9-ol

C20H20F3NO2

PRODUCTS

生成物

结构：CN1CCC(=C2c3ccccc3Oc3ccc(C(F)(F)F)cc32)CC1

HCID20357514

1-Methyl-4-[2-(trifluoromethyl)-9H-xanthen-9-ylidene]piperidine

C20H18F3NO

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7682549b5000447699577c12031bc147
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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