HRID113304

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

HCID736532

4-(4-methylpiperazin-1-yl)benzoic acid

C12H16N2O2

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：CN1CCN(c2ccc(C(=O)NCC(=O)N3CCN(C(=O)c4cc(F)ccc4C(F)(F)F)CC3)cc2)CC1

HCID57855654

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8b97603737a04caeb1a532c8c158ff5d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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