HRID162036

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6395

Methanesulfonic acid

CH4O3S

HCID8857

Ethyl acetate

C4H8O2

HCID8900

Heptane

C7H16

结构：CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)CCC2

HCID9801039

未命名化合物

PRODUCTS

生成物

HCID6395

Methanesulfonic acid

CH4O3S

HCID9801039

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ce93749eb16040dd82539f9e29fbca28
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[NH:6][c:7]1[c:8]2[c:9]([n:10][c:11]3[n:12]1[n:13][c:14]([CH3:25])[c:15]3-[c:16]1[c:17]([Cl:24])[cH:18][c:19]([O:22][CH3:23])[cH:20][cH:21]1)[CH2:26][CH2:27][CH2:28]2.[CH3:29][S:30]([OH:31])(=[O:32])=[O:33].[CH3:34][CH2:35][CH2:36][CH2:37][CH2:38][CH2:39][CH3:40].[CH3:41][CH2:42][O:43][C:44](=[O:45])[CH3:46]>>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[NH:6][c:7]1[c:8]2[c:9]([n:10][c:11]3[n:12]1[n:13][c:14]([CH3:25])[c:15]3-[c:16]1[c:17]([Cl:24])[cH:18][c:19]([O:22][CH3:23])[cH:20][cH:21]1)[CH2:26][CH2:27][CH2:28]2.[CH3:29][S:30](=[O:31])(=[O:32])[OH:33]