HRID1151615

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID3283

Diethyl Ether

C4H10O

HCID3776

Isopropanol

C3H8O

HCID6395

Methanesulfonic acid

CH4O3S

HCID8857

Ethyl acetate

C4H8O2

结构：COc1cc(C(=O)N2CCC(CCN3CCC(Nc4nc5ccccc5n4C)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC

HCID9939601

未命名化合物

PRODUCTS

生成物

HCID6395

Methanesulfonic acid

CH4O3S

HCID9939601

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-53ccbab3e5df44f5990f2336922709d5
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

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