HRID151943

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81326

1-Methylcyclopropanecarboxylic acid

C5H8O2

HCID81531

Diisopropylethylamine

C8H19N

结构：O=c1[nH]nc(CC2CNC2)n1-c1ccc(-c2ccc3cccnc3c2)cc1F

HCID67375991

未命名化合物

PRODUCTS

生成物

结构：CC1(C(=O)N2CC(Cc3n[nH]c(=O)n3-c3ccc(-c4ccc5cccnc5c4)cc3F)C2)CC1

HCID67355820

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-86a98a601a0d4dba906bf226721dea2f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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