HRID678642

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6342

Acetonitrile

C2H3N

HCID8857

Ethyl acetate

C4H8O2

HCID81531

Diisopropylethylamine

C8H19N

结构：COc1ccc(C2(CCS(C)(=O)=O)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC

HCID15542882

未命名化合物

HCID18333277

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5[nH]4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC

HCID10305069

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-92f50d3b28424fd58bfecfb6a635b1d9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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