HRID677219

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID180

Acetone

C3H6O

HCID702

Ethanol

C2H6O

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6212

Chloroform

CHCl3

HCID31275

1,4-Dioxane

C4H8O2

结构：CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)OCc4ccc5ccccc5c4)C(C)C(O)C23)c2ccccc2)C(=O)C1=O

HCID178462773

未命名化合物

PRODUCTS

生成物

HCID923

Sodium ion

Na+

结构：CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)[O-])C(C)C(O)C23)c2ccccc2)C(=O)C1=O

HCID178462774

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3094feb7d0144809bde915da6972931f
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

[C:54](=[O:55])([OH:56])[O-:57].[CH3:59][C:60](=[O:61])[OH:62].[CH3:63][CH2:64][OH:65].[CH3:71][C:72](=[O:73])[CH3:74].[CH:66]([Cl:67])([Cl:68])[Cl:69].[Na+:58].[O:48]1[CH2:49][CH2:50][O:51][CH2:52][CH2:53]1.[OH2:70].[OH:1][CH:2]1[CH:3]([CH3:47])[CH:4]([C:33](=[O:34])[O:35][CH2:36][c:37]2[cH:38][cH:39][c:40]3[c:41]([cH:42][cH:43][cH:44][cH:45]3)[cH:46]2)[N:5]2[CH:6]1[CH:7]([NH:10][C:11]([CH:12]([NH:13][C:14](=[O:15])[N:16]1[C:17](=[O:25])[C:18](=[O:24])[N:19]([CH2:22][CH3:23])[CH2:20][CH2:21]1)[c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1)=[O:32])[C:8]2=[O:9]>>[Na+:58].[OH:1][CH:2]1[CH:3]([CH3:47])[CH:4]([C:33](=[O:34])[O-:35])[N:5]2[CH:6]1[CH:7]([NH:10][C:11]([CH:12]([NH:13][C:14](=[O:15])[N:16]1[C:17](=[O:25])[C:18](=[O:24])[N:19]([CH2:22][CH3:23])[CH2:20][CH2:21]1)[c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1)=[O:32])[C:8]2=[O:9]