HRID310447

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

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

HCID57969884

未命名化合物

HCID65472721

未命名化合物

PRODUCTS

生成物

结构：CN1C(=O)C2(CC2)CN(C2CCCCC2)c2nc(Nc3ccc(C(=O)NC4CC5CCCC(C4)N5C)cc3F)ncc21

HCID77538397

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cf2b6b9ce0124f829d929a31c1ba38cd
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[CH3:56][CH:57]([CH3:58])[CH2:59][CH:60]([OH:61])[CH3:62].[CH3:63][OH:64].[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:43])[cH:26][c:27]([C:28](=[O:29])[NH:30][CH:31]2[CH2:32][CH:33]3[CH2:34][CH2:35][CH2:36][CH:37]([CH2:38]2)[N:39]3[CH3:40])[cH:41][cH:42]1.[OH2:44].[c:45]1([CH3:46])[cH:47][cH:48][c:49]([S:50]([OH:51])(=[O:52])=[O:53])[cH:54][cH:55]1>>[c:2]1([NH:23][c:24]2[c:25]([F:43])[cH:26][c:27]([C:28](=[O:29])[NH:30][CH:31]3[CH2:32][CH:33]4[CH2:34][CH2:35][CH2:36][CH:37]([CH2:38]3)[N:39]4[CH3:40])[cH:41][cH:42]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