HRID189775

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID8857

Ethyl acetate

C4H8O2

HCID11668

Ethanesulfonic acid

C2H6O3S

结构：C=C(C)COC(=O)N=C(N)c1ccc(NC(c2nc(OCOC(=O)C(C)(C)COC)n(-c3ncccn3)n2)c2cc(OC)cc(OCCOC(C)=O)c2F)cc1

HCID68212865

未命名化合物

PRODUCTS

生成物

HCID11668

Ethanesulfonic acid

C2H6O3S

HCID68212865

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-733b0a214fce4c9c8d81b482324c2828
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

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