HRID1113812

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID679

Dimethyl sulfoxide

C2H6OS

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID2758519

3-(Dimethylamino)pyrrolidine

C6H14N2

结构：Cc1c(-c2ccccc2F)c(F)c2oc(C3CC3)nc2c1C#N

HCID68584941

未命名化合物

PRODUCTS

生成物

结构：Cc1c(-c2ccccc2F)c(N2CCC(N(C)C)C2)c2oc(C3CC3)nc2c1C#N

HCID75605021

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-32ce1e9bbeb14ca8a98f601d77a99a14
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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