HRID162912

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID11

1,2-Dichloroethane

C2H4Cl2

HCID962

Water

H2O

HCID6228

Dimethylformamide

C3H7NO

HCID6342

Acetonitrile

C2H3N

HCID6344

Dichloromethane

CH2Cl2

HCID8021

Diethylamine

C4H11N

HCID8857

Ethyl acetate

C4H8O2

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

反应SMILES：CC(C)C(NC(=O)c1ccccc1)C(=O)N(CC(=O)O)Cc1ccccc1

HCID53859726

未命名化合物

反应SMILES：CC(C)(C)OC(CC(C=O)NC(=O)OCc1cccc2c1Cc1ccccc1-2)=NNC(N)=O

HCID54289853

未命名化合物

PRODUCTS

产物

反应SMILES：CC(C)C(NC(=O)c1ccccc1)C(=O)N(CC(=O)NC(C=O)CC(=NNC(N)=O)OC(C)(C)C)Cc1ccccc1

HCID178449293

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-d12e0026b73e436e924b657f5ae22e96
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([CH2:7][CH:8]([CH:9]=[O:10])[NH:11][C:12]([O:13][CH2:14][c:15]1[c:16]2[c:24]([cH:25][cH:26][cH:27]1)-[c:19]1[c:18]([cH:23][cH:22][cH:21][cH:20]1)[CH2:17]2)=[O:28])=[N:29][NH:30][C:31]([NH2:32])=[O:33].[C:39]([c:40]1[cH:41][cH:42][cH:43][cH:44][cH:45]1)(=[O:46])[NH:47][CH:48]([C:49](=[O:50])[N:51]([CH2:52][c:53]1[cH:54][cH:55][cH:56][cH:57][cH:58]1)[CH2:59][C:60](=[O:61])[OH:62])[CH:63]([CH3:64])[CH3:65].[CH2:34]([NH:35][CH2:36][CH3:37])[CH3:38].[CH2:76]([Cl:77])[CH2:78][Cl:79].[CH3:80][C:81]#[N:82].[CH3:83][CH2:84][O:85][C:86]([CH3:87])=[O:88].[Cl:95][CH2:96][Cl:97].[O:90]=[CH:91][N:92]([CH3:93])[CH3:94].[OH2:89].[OH:66][n:67]1[c:68]2[c:69]([cH:70][cH:71][cH:72][cH:73]2)[n:74][n:75]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([CH2:7][CH:8]([CH:9]=[O:10])[NH:11][C:60]([CH2:59][N:51]([C:49]([CH:48]([NH:47][C:39]([c:40]1[cH:41][cH:42][cH:43][cH:44][cH:45]1)=[O:46])[CH:63]([CH3:64])[CH3:65])=[O:50])[CH2:52][c:53]1[cH:54][cH:55][cH:56][cH:57][cH:58]1)=[O:62])=[N:29][NH:30][C:31]([NH2:32])=[O:33]