HRID2315890

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

HCID81531

Diisopropylethylamine

C8H19N

HCID57688439

未命名化合物

结构：NCC(=O)N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1

HCID59559598

未命名化合物

PRODUCTS

生成物

结构：O=C(NCC(=O)N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1)c1cn(-c2ccccn2)nn1

HCID59559674

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5653f9bc931d4264b347d6cf206dd216
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

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:1]([N:2]([CH2:3][CH3:4])[CH:5]([CH3:6])[CH3:7])([CH3:8])[CH3:9].[ClH:45].[NH2:46][CH2:47][C:48](=[O:49])[N:50]1[CH2:51][CH2:52][N:53]([C:56]([c:57]2[c:58]([C:64]([F:65])([F:66])[F:67])[cH:59][cH:60][c:61]([F:63])[cH:62]2)=[O:68])[CH2:54][CH2:55]1.[O:69]=[CH:70][N:71]([CH3:72])[CH3:73].[OH2:74].[OH:24][n:25]1[c:26]2[c:27]([cH:28][cH:29][cH:30][cH:31]2)[n:32][n:33]1.[n:10]1[c:11](-[n:16]2[n:17][n:18][c:19]([C:21](=[O:22])[OH:23])[cH:20]2)[cH:12][cH:13][cH:14][cH:15]1>>[n:10]1[c:11](-[n:16]2[n:17][n:18][c:19]([C:21](=[O:23])[NH:46][CH2:47][C:48](=[O:49])[N:50]3[CH2:51][CH2:52][N:53]([C:56]([c:57]4[c:58]([C:64]([F:65])([F:66])[F:67])[cH:59][cH:60][c:61]([F:63])[cH:62]4)=[O:68])[CH2:54][CH2:55]3)[cH:20]2)[cH:12][cH:13][cH:14][cH:15]1