HRID1566930

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID76947

5-METHYLISOXAZOLE-3-CARBOXYLIC ACID

C5H5NO3

HCID81531

Diisopropylethylamine

C8H19N

结构：NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1

HCID59559629

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(C(=O)NCC(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)no1

HCID59559639

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-739825cf9f3c4400bcbaa27bf7642517
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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