HRID211638

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID11

1,2-Dichloroethane

C2H4Cl2

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6344

Dichloromethane

CH2Cl2

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID608544

5-bromopyridine-2-carboxylic acid

C6H4BrNO2

结构：CC(C)(C)OC(=O)NC1=NC(CF)(c2cccc(N)c2)COC1

HCID66665608

未命名化合物

结构：CC(C)(C)OC(=O)NC1=NC(CF)(c2cccc(N=[N+]=[N-])c2)COC1

HCID86650252

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)NC1=NC(CF)(c2cccc(NC(=O)c3ccc(Br)cn3)c2)COC1

HCID66665302

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-04505dce1e8b42c0bea9eb146d8d9e98
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

[Br:49][c:50]1[cH:51][cH:52][c:53]([C:56](=[O:57])[OH:58])[n:54][cH:55]1.[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][C:8]1=[N:13][C:12]([CH2:14][F:15])([c:16]2[cH:17][c:18]([N:22]=[N+:23]=[N-:24])[cH:19][cH:20][cH:21]2)[CH2:11][O:10][CH2:9]1)=[O:25].[C:26]([O:27][C:28](=[O:29])[NH:30][C:31]1=[N:45][C:35]([c:36]2[cH:37][cH:38][cH:39][c:40]([NH2:41])[cH:42]2)([CH2:43][F:44])[CH2:34][O:33][CH2:32]1)([CH3:46])([CH3:47])[CH3:48].[CH2:69]([Cl:70])[CH2:71][Cl:72].[CH3:78][CH2:79][O:80][C:81]([CH3:82])=[O:83].[CH3:87][CH2:88][N:89]([CH2:90][CH3:91])[CH2:92][CH3:93].[Cl:84][CH2:85][Cl:86].[Na+:77].[O-:73][C:74]([OH:75])=[O:76].[OH:59][n:60]1[c:61]2[c:62]([cH:63][cH:64][cH:65][cH:66]2)[n:67][n:68]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][C:8]1=[N:13][C:12]([CH2:14][F:15])([c:16]2[cH:17][c:18]([NH:22][C:56]([c:53]3[cH:52][cH:51][c:50]([Br:49])[cH:55][n:54]3)=[O:57])[cH:19][cH:20][cH:21]2)[CH2:11][O:10][CH2:9]1)=[O:25]