HRID1221523

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID3283

Diethyl Ether

C4H10O

HCID6395

Methanesulfonic acid

CH4O3S

HCID8857

Ethyl acetate

C4H8O2

结构：COc1cc(C(=O)N2CCC(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(Cl)s4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC

HCID9853534

未命名化合物

PRODUCTS

生成物

HCID6395

Methanesulfonic acid

CH4O3S

HCID9853534

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c4a310609734442c8b2049bc63e3aa36
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

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]([F:20])[c:16]([F: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[CH2:35][c:36]4[s:37][c:38]([Cl:41])[cH:39][cH:40]4)[cH:42][cH:43][cH:44][cH:45]5)[CH2:27][CH2:28]3)[CH2:11][CH2:12]2)[cH:46][c:47]([O:51][CH3:52])[c:48]1[O:49][CH3:50].[CH3:53][S:54]([OH:55])(=[O:56])=[O:57].[CH3:58][CH2:59][O:60][C:61](=[O:62])[CH3:63].[CH3:64][OH:65].[CH3:66][CH2:67][O:68][CH2:69][CH3:70]>>[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]([F:20])[c:16]([F: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[CH2:35][c:36]4[s:37][c:38]([Cl:41])[cH:39][cH:40]4)[cH:42][cH:43][cH:44][cH:45]5)[CH2:27][CH2:28]3)[CH2:11][CH2:12]2)[cH:46][c:47]([O:51][CH3:52])[c:48]1[O:49][CH3:50].[CH3:53][S:54](=[O:55])(=[O:56])[OH:57]