HRID151704

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID962

Water

H2O

2 次

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID7910

4-Methyl-2-pentanol

C6H14O

结构：CN1C(=O)C2(CC2)CN(C2CCCCC2)c2nc(Cl)ncc21

HCID57969884

未命名化合物

HCID59295110

未命名化合物

PRODUCTS

生成物

结构：COc1cc(C(=O)NCC(C)(C)CN(C)C)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CC1(CC1)C(=O)N2C

HCID68681930

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2b3c3acdba9149d495e8841edbe5b66a
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

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