HRID144742

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID679

Dimethyl sulfoxide

C2H6OS

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6422

未命名化合物

HCID8471

Triethylamine

C6H15N

HCID10086969

N-methylazetidin-3-amine

C4H10N2

结构：Cc1c(-c2ccccc2)c(F)c2oc(C(C)(C)C)nc2c1C#N

HCID68584607

未命名化合物

PRODUCTS

生成物

结构：CNC1CN(c2c(-c3ccccc3)c(C)c(C#N)c3nc(C(C)(C)C)oc23)C1

HCID68584000

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c17bbe3551a74a2cb03ad0e4a552b211
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:22]([CH3:23])([CH3:24])([CH3:25])[c:26]1[o:27][c:28]2[c:29]([n:30]1)[c:31]([C:43]#[N:44])[c:32]([CH3:42])[c:33](-[c:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1)[c:34]2[F:35].[C:46](=[O:47])([OH:48])[O-:49].[CH3:16][NH:17][CH:18]1[CH2:19][NH:20][CH2:21]1.[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH3:7].[CH3:51][S:52](=[O:53])[CH3:54].[ClH:15].[F:8][C:9]([F:10])([F:11])[C:12]([OH:13])=[O:14].[Na+:50].[OH2:45]>>[CH3:16][NH:17][CH:18]1[CH2:19][N:20]([c:34]2[c:28]3[o:27][c:26]([C:22]([CH3:23])([CH3:24])[CH3:25])[n:30][c:29]3[c:31]([C:43]#[N:44])[c:32]([CH3:42])[c:33]2-[c:36]2[cH:37][cH:38][cH:39][cH:40][cH:41]2)[CH2:21]1