HRID2311875

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

HCID67214098

未命名化合物

结构：CN1CCC(N2CCC(=O)N(C)c3cnc(Cl)nc32)CC1

HCID86617546

未命名化合物

PRODUCTS

生成物

结构：COc1cc(C(=O)NC2CCCCC2)ccc1Nc1ncc2c(n1)N(C1CCN(C)CC1)CCC(=O)N2C

HCID68683396

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-96a0d0e813e84e5bb2a894f402413e41
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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