HRID99331

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID15908

1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide

C8H17N3

HCID31018

3-(Aminomethyl)pyridine

C6H8N2

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID230653

3-Fluoro-4-nitrobenzoic acid

C7H4FNO4

PRODUCTS

生成物

结构：O=C(NCc1cccnc1)c1ccc([N+](=O)[O-])c(F)c1

HCID59198667

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-59fe91af806749e88ca83755d709bea1
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

[CH3:32][N:33]([CH3:34])[CH2:35][CH2:36][CH2:37][N:38]=[C:39]=[N:40][CH2:41][CH3:42].[CH3:59][C:60]#[N:61].[CH:22]([N:23]([CH2:24][CH3:25])[CH:26]([CH3:27])[CH3:28])([CH3:29])[CH3:30].[ClH:31].[F:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[OH:7])[cH:8][cH:9][c:10]1[N+:11](=[O:12])[O-:13].[Na+:54].[OH2:43].[OH:44][n:45]1[c:46]2[cH:47][cH:48][cH:49][cH:50][c:51]2[n:52][n:53]1.[OH:55][C:56](=[O:57])[O-:58].[n:14]1[cH:15][c:16]([CH2:20][NH2:21])[cH:17][cH:18][cH:19]1>>[F:1][c:2]1[cH:3][c:4]([C:5](=[O:7])[NH:21][CH2:20][c:16]2[cH:15][n:14][cH:19][cH:18][cH:17]2)[cH:8][cH:9][c:10]1[N+:11](=[O:12])[O-:13]