HRID1114054

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

HCID9742

3-Fluoroaniline

C6H6FN

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID28743195

未命名化合物

HCID66591522

未命名化合物

PRODUCTS

生成物

结构：O=C(NCC(=O)N1CCC(Oc2cc(F)ccc2Cl)CC1)c1cn(-c2cccc(F)c2)nn1

HCID57874377

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cc9a491c11e74ca5abecfa523cb294d2
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[CH3:43][CH2:44][N:45]=[C:46]=[N:47][CH2:48][CH2:49][CH2:50][N:51]([CH3:52])[CH3:53].[CH:1]([N:2]([CH2:3][CH3:4])[CH:5]([CH3:6])[CH3:7])([CH3:8])[CH3:9].[ClH:54].[F:10][c:11]1[cH:12][c:13](-[n:17]2[n:18][n:19][c:20]([C:22](=[O:23])[OH:24])[cH:21]2)[cH:14][cH:15][cH:16]1.[NH2:25][c:26]1[cH:27][c:28]([F:29])[cH:30][cH:31][cH:32]1.[NH2:55][CH2:56][C:57](=[O:58])[N:59]1[CH2:60][CH2:61][CH:62]([O:65][c:66]2[c:67]([Cl:73])[cH:68][cH:69][c:70]([F:72])[cH:71]2)[CH2:63][CH2:64]1.[O:74]=[CH:75][N:76]([CH3:77])[CH3:78].[OH2:79].[OH:33][n:34]1[c:35]2[c:36]([cH:37][cH:38][cH:39][cH:40]2)[n:41][n:42]1>>[F:10][c:11]1[cH:12][c:13](-[n:17]2[n:18][n:19][c:20]([C:22](=[O:24])[NH:55][CH2:56][C:57](=[O:58])[N:59]3[CH2:60][CH2:61][CH:62]([O:65][c:66]4[c:67]([Cl:73])[cH:68][cH:69][c:70]([F:72])[cH:71]4)[CH2:63][CH2:64]3)[cH:21]2)[cH:14][cH:15][cH:16]1