HRID2324709

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

结构：COC(=O)NC(C(=O)N1C2CCC(C2)C1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5ccc(C6CC7(CC7)CN6C(=O)OCc6ccccc6)[nH]5)ccc3-4)cc2[nH]1)C(C)C

HCID66620555

未命名化合物

PRODUCTS

生成物

结构：COC(=O)NC(C(=O)N1C2CCC(C2)C1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5ccc(C6CC7(CC7)CN6)[nH]5)ccc3-4)cc2[nH]1)C(C)C

HCID66621511

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5a38b6f45c9f47d3925daed30cc51a95
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

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