HRID89914

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID769

Bicarbonate Ion

CHO3-

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

2 次

HCID961

Hydroxide

HO-

HCID3301

Ethylenediamine

C2H8N2

结构：CC1(C)NCC(C)(c2cc(F)cc(F)c2)N(Cc2cnc3cc4c(cc3c2)CC2(C4)C(=O)Nc3ncccc32)C1=O

HCID75163837

未命名化合物

PRODUCTS

生成物

结构：CN1CC(C)(c2cc(F)cc(F)c2)N(Cc2cnc3cc4c(cc3c2)CC2(C4)C(=O)Nc3ncccc32)C(=O)C1(C)C

HCID178480195

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-16af10009ba1493e833ba2cdbeb45673
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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