HRID1206073

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

3 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7972

4-Methylmorpholine

C5H11NO

HCID8857

Ethyl acetate

C4H8O2

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID13821101

未命名化合物

结构：COC(=O)NC(C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CC(C#N)CN6)[nH]5)ccc4c3)cc2)[nH]1)C(C)C

HCID66620627

未命名化合物

PRODUCTS

生成物

结构：COC(=O)NC(C(=O)N1CC(C#N)CC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CC7(CC7)CN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)[nH]1)C(C)C

HCID66621040

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-079241797d12489fa8c6f79bb85ec391
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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