HRID175118

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID6342

Acetonitrile

C2H3N

HCID8857

Ethyl acetate

C4H8O2

HCID81531

Diisopropylethylamine

C8H19N

HCID204484

Propylphosphonic acid

C3H9O3P

HCID57484712

1-(5,6-Dimethoxypyridin-2-yl)methanamine

C8H12N2O2

结构：Cc1cncc(-c2cnc(C3CCCC3)c(C(=O)[O-])c2)c1

HCID58539031

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)cnc2C2CCCC2)nc1OC

HCID25226815

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a3d2f273e6674a0ca9ebbd1e087d52c4
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

[CH2:35]([P:36](=[O:37])([OH:38])[OH:39])[CH2:40][CH3:41].[CH3:23][O:24][c:25]1[cH:26][cH:27][c:28]([CH2:33][NH2:34])[n:29][c:30]1[O:31][CH3:32].[CH3:51][C:52]#[N:53].[CH3:54][CH2:55][O:56][C:57](=[O:58])[CH3:59].[CH:1]1([c:6]2[c:7]([C:19](=[O:20])[O-:21])[cH:8][c:9](-[c:12]3[cH:13][n:14][cH:15][c:16]([CH3:18])[cH:17]3)[cH:10][n:11]2)[CH2:2][CH2:3][CH2:4][CH2:5]1.[CH:42]([N:43]([CH:44]([CH3:45])[CH3:46])[CH2:47][CH3:48])([CH3:49])[CH3:50].[Na+:22]>>[CH:1]1([c:6]2[c:7]([C:19](=[O:21])[NH:34][CH2:33][c:28]3[cH:27][cH:26][c:25]([O:24][CH3:23])[c:30]([O:31][CH3:32])[n:29]3)[cH:8][c:9](-[c:12]3[cH:13][n:14][cH:15][c:16]([CH3:18])[cH:17]3)[cH:10][n:11]2)[CH2:2][CH2:3][CH2:4][CH2:5]1