HRID2314849

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

HCID8471

Triethylamine

C6H15N

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID541480

Ethyl 3-(methylamino)propanoate

C6H13NO2

结构：Cc1c(C(Nc2ccc(C(=O)O)cc2)C2CCCCC2)oc2ccc([N+](=O)[O-])cc12

HCID66777771

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)CCN(C)C(=O)c1ccc(NC(c2oc3ccc([N+](=O)[O-])cc3c2C)C2CCCCC2)cc1

HCID66777059

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b81618ca3b8d46429d188c55d1e3d306
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

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