HRID177963

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID151916

5-Phenyl-3-isoxazolecarboxylic acid

C10H7NO3

结构：COc1ccc(Br)c(C(=O)N2CCN(C(=O)CN)CC2)c1

HCID59559614

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(Br)c(C(=O)N2CCN(C(=O)CNC(=O)c3cc(-c4ccccc4)on3)CC2)c1

HCID25165720

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-04ba5e93030a42db8680e63eb5e7c558
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

[CH3:34][CH2:35][N:36]=[C:37]=[N:38][CH2:39][CH2:40][CH2:41][N:42]([CH3:43])[CH3:44].[CH:11]([N:12]([CH2:13][CH3:14])[CH:15]([CH3:16])[CH3:17])([CH3:18])[CH3:19].[ClH:45].[ClH:46].[NH2:47][CH2:48][C:49](=[O:50])[N:51]1[CH2:52][CH2:53][N:54]([C:57]([c:58]2[c:59]([Br:66])[cH:60][cH:61][c:62]([O:64][CH3:65])[cH:63]2)=[O:67])[CH2:55][CH2:56]1.[O:68]=[CH:69][N:70]([CH3:71])[CH3:72].[OH2:73].[OH:1][n:2]1[c:3]2[c:4]([cH:5][cH:6][cH:7][cH:8]2)[n:9][n:10]1.[c:20]1(-[c:26]2[cH:27][c:28]([C:31](=[O:32])[OH:33])[n:29][o:30]2)[cH:21][cH:22][cH:23][cH:24][cH:25]1>>[c:20]1(-[c:26]2[cH:27][c:28]([C:31](=[O:33])[NH:47][CH2:48][C:49](=[O:50])[N:51]3[CH2:52][CH2:53][N:54]([C:57]([c:58]4[c:59]([Br:66])[cH:60][cH:61][c:62]([O:64][CH3:65])[cH:63]4)=[O:67])[CH2:55][CH2:56]3)[n:29][o:30]2)[cH:21][cH:22][cH:23][cH:24][cH:25]1