HRID180089

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

HCID77317

4-Pyridinemethanamine

C6H8N2

结构：CC1C(Nc2cnn(CCCC(=O)O)c(=O)c2Br)CC2CC1C2(C)C

HCID178430034

未命名化合物

PRODUCTS

生成物

结构：CC1C(Nc2cnn(CCCC(=O)NCc3ccncc3)c(=O)c2Br)CC2CC1C2(C)C

HCID178430033

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8caa88db4e8d461995ceedbfb0922ba3
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:1][c:2]1[c:3]([NH:15][CH:16]2[CH:17]([CH3:25])[CH:18]3[C:19]([CH3:23])([CH3:24])[CH:20]([CH2:21]2)[CH2:22]3)[cH:4][n:5][n:6]([CH2:9][CH2:10][CH2:11][C:12](=[O:13])[OH:14])[c:7]1=[O:8].[CH3:27][N:28]([CH3:29])[CH2:30][CH2:31][CH2:32][N:33]=[C:34]=[N:35][CH2:36][CH3:37].[CH3:38][CH2:39][N:40]([CH2:41][CH3:42])[CH2:43][CH3:44].[CH3:53][N:54]([CH3:55])[CH:56]=[O:57].[CH3:58][CH2:59][O:60][C:61](=[O:62])[CH3:63].[ClH:26].[cH:45]1[cH:46][c:47]([CH2:51][NH2:52])[cH:48][cH:49][n:50]1>>[Br:1][c:2]1[c:3]([NH:15][CH:16]2[CH:17]([CH3:25])[CH:18]3[C:19]([CH3:23])([CH3:24])[CH:20]([CH2:21]2)[CH2:22]3)[cH:4][n:5][n:6]([CH2:9][CH2:10][CH2:11][C:12](=[O:13])[NH:52][CH2:51][c:47]2[cH:46][cH:45][n:50][cH:49][cH:48]2)[c:7]1=[O:8]