HRID2337452

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

HCID10330133

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)N1CC2(CC2)CC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CC(C#N)CN6C(=O)C(NC(=O)OC)C(C)(C)C)[nH]5)ccc4c3)cc2)[nH]1)C(C)C

HCID66621034

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2bcb8b55e36f4668ad406cb70ccbe8d9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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