HRID135404

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

HCID68685881

未命名化合物

结构：CCC1(CC)CN(C2CCCC2)c2nc(Cl)ncc2N(C)C1=O

HCID86617563

未命名化合物

PRODUCTS

生成物

结构：CCC1(CC)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NCC(C)(C)CN4CCCC4)cc3OC)ncc2N(C)C1=O

HCID68684923

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4cd45219cd4344e1b8fcb5275f760f74
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

[CH3:58][CH:59]([CH3:60])[CH2:61][CH:62]([OH:63])[CH3:64].[CH3:65][OH:66].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:11]([n:12]1)[N:10]([CH:13]1[CH2:14][CH2:15][CH2:16][CH2:17]1)[CH2:9][C:8]([CH2:18][CH3:19])([CH2:20][CH3:21])[C:7](=[O:22])[N:6]2[CH3:23].[NH2:36][c:37]1[c:38]([O:56][CH3:57])[cH:39][c:40]([C:41](=[O:42])[NH:43][CH2:44][C:45]([CH2:46][N:47]2[CH2:48][CH2:49][CH2:50][CH2:51]2)([CH3:52])[CH3:53])[cH:54][cH:55]1.[OH2:24].[c:25]1([CH3:26])[cH:27][cH:28][c:29]([S:30]([OH:31])(=[O:32])=[O:33])[cH:34][cH:35]1>>[c:2]1([NH:36][c:37]2[c:38]([O:56][CH3:57])[cH:39][c:40]([C:41](=[O:42])[NH:43][CH2:44][C:45]([CH2:46][N:47]3[CH2:48][CH2:49][CH2:50][CH2:51]3)([CH3:52])[CH3:53])[cH:54][cH:55]2)[n:3][cH:4][c:5]2[c:11]([n:12]1)[N:10]([CH:13]1[CH2:14][CH2:15][CH2:16][CH2:17]1)[CH2:9][C:8]([CH2:18][CH3:19])([CH2:20][CH3:21])[C:7](=[O:22])[N:6]2[CH3:23]