HRID214746

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID313

Hydrochloric Acid

ClH

2 次

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID31275

1,4-Dioxane

C4H8O2

HCID81531

Diisopropylethylamine

C8H19N

HCID498716

未命名化合物

PRODUCTS

生成物

结构：CCOc1cc(CN2CCC(NC(=O)c3cc(O)cc(OC)c3)CC2)cc(OCC)c1F

HCID68455428

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6b8b0265438f4f9bb25d77e5eab5d146
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:20]([O:21][C:22]([N:23]1[CH2:24][CH2:25][CH:26]([NH:27][C:28](=[O:29])[c:30]2[cH:31][c:32]([O:33][CH3:34])[cH:35][c:36]([OH:37])[cH:38]2)[CH2:39][CH2:40]1)=[O:41])([CH3:42])([CH3:43])[CH3:44].[C:67]([BH3-:68])#[N:69].[CH2:52]([CH3:53])[O:54][c:55]1[cH:56][c:57]([CH:58]=[O:59])[cH:60][c:61]([O:64][CH2:65][CH3:66])[c:62]1[F:63].[CH2:71]([N:72]([CH:73]([CH3:74])[CH3:75])[CH:76]([CH3:77])[CH3:78])[CH3:79].[CH3:80][CH2:81][OH:82].[CH3:83][C:84](=[O:85])[OH:86].[ClH:1].[ClH:45].[Na+:70].[O:46]1[CH2:47][CH2:48][O:49][CH2:50][CH2:51]1.[OH:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[NH:8][CH:9]2[CH2:10][CH2:11][NH:12][CH2:13][CH2:14]2)[cH:15][c:16]([O:18][CH3:19])[cH:17]1>>[OH:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[NH:8][CH:9]2[CH2:10][CH2:11][N:12]([CH2:58][c:57]3[cH:56][c:55]([O:54][CH2:52][CH3:53])[c:62]([F:63])[c:61]([O:64][CH2:65][CH3:66])[cH:60]3)[CH2:13][CH2:14]2)[cH:15][c:16]([O:18][CH3:19])[cH:17]1