HRID112629

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6344

Dichloromethane

CH2Cl2

HCID6422

未命名化合物

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID94426

1-Piperonylpiperazine

C12H16N2O2

结构：CN(CC(=O)OC(C)(C)C)c1ccc(Oc2ccc([N+](=O)[O-])cn2)c(C#N)c1

HCID68527093

未命名化合物

PRODUCTS

生成物

结构：CN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Oc2ccc([N+](=O)[O-])cn2)c(C#N)c1

HCID68525603

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4b1c208eb3d7477daeb3a1cd7f74721d
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

[C:1](#[N:2])[c:3]1[cH:4][c:5]([N:19]([CH2:20][C:21]([O:23][C:22]([CH3:24])([CH3:25])[CH3:26])=[O:27])[CH3:28])[cH:6][cH:7][c:8]1[O:9][c:10]1[n:11][cH:12][c:13]([N+:16](=[O:17])[O-:18])[cH:14][cH:15]1.[CH2:37]([N:38]=[C:39]=[N:40][CH2:41][CH2:42][CH2:43][N:44]([CH3:45])[CH3:46])[CH3:47].[CH2:59]([c:60]1[cH:61][c:62]2[c:66]([cH:67][cH:68]1)[O:65][CH2:64][O:63]2)[N:69]1[CH2:70][CH2:71][NH:72][CH2:73][CH2:74]1.[Cl:75][CH2:76][Cl:77].[ClH:36].[O:78]=[CH:79][N:80]([CH3:81])[CH3:82].[OH2:48].[OH2:83].[OH:29][C:30]([C:31]([F:32])([F:33])[F:34])=[O:35].[OH:49][n:50]1[c:51]2[cH:52][cH:53][cH:54][cH:55][c:56]2[n:57][n:58]1>>[C:1](#[N:2])[c:3]1[cH:4][c:5]([N:19]([CH2:20][C:21](=[O:23])[N:72]2[CH2:71][CH2:70][N:69]([CH2:59][c:60]3[cH:61][c:62]4[c:66]([cH:67][cH:68]3)[O:65][CH2:64][O:63]4)[CH2:74][CH2:73]2)[CH3:28])[cH:6][cH:7][c:8]1[O:9][c:10]1[n:11][cH:12][c:13]([N+:16](=[O:17])[O-:18])[cH:14][cH:15]1