HRID134616

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID7910

4-Methyl-2-pentanol

C6H14O

HCID11529063

4-Amino-3-methoxy-N-(1-methyl-4-piperidinyl)benzamide

C14H21N3O2

结构：Cc1nc(CN2CCC(=O)N(C)c3cnc(Cl)nc32)cs1

HCID86617577

未命名化合物

PRODUCTS

生成物

结构：COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1csc(C)n1)CCC(=O)N2C

HCID68684220

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f85d8a5a02304a45982b89c3b15fe3a3
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

[CH3:53][CH:54]([CH3:55])[CH2:56][CH:57]([OH:58])[CH3:59].[CH3:60][OH:61].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:11]([n:12]1)[N:10]([CH2:13][c:14]1[n:15][c:16]([CH3:19])[s:17][cH:18]1)[CH2:9][CH2:8][C:7](=[O:20])[N:6]2[CH3:21].[NH2:22][c:23]1[c:24]([O:39][CH3:40])[cH:25][c:26]([C:27](=[O:28])[NH:29][CH:30]2[CH2:31][CH2:32][N:33]([CH3:36])[CH2:34][CH2:35]2)[cH:37][cH:38]1.[OH2:52].[c:41]1([CH3:42])[cH:43][cH:44][c:45]([S:46]([OH:47])(=[O:48])=[O:49])[cH:50][cH:51]1>>[c:2]1([NH:22][c:23]2[c:24]([O:39][CH3:40])[cH:25][c:26]([C:27](=[O:28])[NH:29][CH:30]3[CH2:31][CH2:32][N:33]([CH3:36])[CH2:34][CH2:35]3)[cH:37][cH:38]2)[n:3][cH:4][c:5]2[c:11]([n:12]1)[N:10]([CH2:13][c:14]1[n:15][c:16]([CH3:19])[s:17][cH:18]1)[CH2:9][CH2:8][C:7](=[O:20])[N:6]2[CH3:21]