HRID93820

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID17863085

未命名化合物

结构：CC(C)(C)OC(=O)NC1=Nc2cc(Br)ccc2C=C(C(=O)O)C1

HCID66959623

未命名化合物

PRODUCTS

生成物

结构：CCCN(CCCF)C(=O)C1=Cc2ccc(Br)cc2N=C(NC(=O)OC(C)(C)C)C1

HCID86653486

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-bc935ad1e27e4e909b0e7e9e9834f2bf
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

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