HRID203769

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID158178

未命名化合物

结构：Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3Cl)cc2)nc1C(N)=O

HCID49847173

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)C(CC(C)C)NC(=O)Cc1ccc(-c2ccc(-c3nc(C(N)=O)c(C)nc3C)cc2)c(Cl)c1

HCID77350053

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6641b87fcc454798b661856dcf352370
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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