HRID212234

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

HCID43469974

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：CCC(NC(=O)OC)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

HCID66621139

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-020e0c04ee4e4759b57160752f5f0e0f
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

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