HRID149299

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

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

HCID62679846

未命名化合物

PRODUCTS

生成物

结构：CN1CCC(NC(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCCC3)CC3(CC3)C(=O)N4C)c(F)c2)CC1

HCID68683538

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-523e07f0a727464f9e1c9a69ec0b1a82
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].[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]([F:40])[cH:26][c:27]([C:28](=[O:29])[NH:30][CH:31]2[CH2:32][CH2:33][N:34]([CH3:37])[CH2:35][CH2:36]2)[cH:38][cH:39]1.[OH2:41].[c:42]1([CH3:43])[cH:44][cH:45][c:46]([S:47]([OH:48])(=[O:49])=[O:50])[cH:51][cH:52]1>>[c:2]1([NH:23][c:24]2[c:25]([F:40])[cH:26][c:27]([C:28](=[O:29])[NH:30][CH:31]3[CH2:32][CH2:33][N:34]([CH3:37])[CH2:35][CH2:36]3)[cH:38][cH:39]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