HRID678830

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID85570

Tosylate

C7H7O3S-

HCID4989215

Pyridinium

C5H6N+

反应SMILES：COc1ccc(C2OCCO2)c2c1N(Cc1ccc(N(C)c3ccccc3)nc1)C(=O)CC2

HCID66596977

未命名化合物

PRODUCTS

产物

反应SMILES：COc1ccc(C=O)c2c1N(Cc1ccc(N(C)c3ccccc3)nc1)C(=O)CC2

HCID86613918

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-517bcdf1d2bb420285f1017805d504a0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应SMILES

[CH3:56][CH2:57][O:58][C:59](=[O:60])[CH3:61].[CH3:62][C:63](=[O:64])[CH3:65].[Na+:51].[O:18]1[CH:19]([c:23]2[c:24]3[c:29]([c:30]([O:33][CH3:34])[cH:31][cH:32]2)[N:28]([CH2:35][c:36]2[cH:37][n:38][c:39]([N:42]([c:43]4[cH:44][cH:45][cH:46][cH:47][cH:48]4)[CH3:49])[cH:40][cH:41]2)[C:27](=[O:50])[CH2:26][CH2:25]3)[O:22][CH2:21][CH2:20]1.[OH2:66].[OH:52][C:53](=[O:54])[O-:55].[c:1]1([CH3:2])[cH:3][cH:4][c:5]([S:6]([O-:7])(=[O:8])=[O:9])[cH:10][cH:11]1.[nH+:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1>>[O:18]=[CH:19][c:23]1[c:24]2[c:29]([c:30]([O:33][CH3:34])[cH:31][cH:32]1)[N:28]([CH2:35][c:36]1[cH:37][n:38][c:39]([N:42]([c:43]3[cH:44][cH:45][cH:46][cH:47][cH:48]3)[CH3:49])[cH:40][cH:41]1)[C:27](=[O:50])[CH2:26][CH2:25]2