HRID119229

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID276

Carbamic acid, ion(1-)

CH2NO2-

HCID602

DL-Alanine

C3H7NO2

HCID1182

DL-Valine

C5H11NO2

结构：COC(=O)NC(C(=O)N1CCN(C(=O)OC)CC1c1nc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)c[nH]1)C(C)C

HCID178502197

未命名化合物

PRODUCTS

生成物

结构：COC(=O)NC(C)C(=O)N1CCN(C(=O)OC)CC1c1nc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)c[nH]1

HCID178502110

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-dad9355a27334916b4477a0d0bdcbfad
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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