HRID148974

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

HCID68681795

未命名化合物

PRODUCTS

生成物

结构：CCN1CCC(NC(=O)c2cc(OC)c(Nc3ncc4c(n3)N(C3CCCCC3)CC3(CC3)C(=O)N4C)cc2F)CC1

HCID25005297

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-96bcdf49c20f49759a182be2a4762048
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

[CH3:56][OH:57].[CH3:58][CH:59]([CH3:60])[CH2:61][CH:62]([OH:63])[CH3:64].[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[cH:25][c:26]([F:43])[c:27]([C:28](=[O:29])[NH:30][CH:31]2[CH2:32][CH2:33][N:34]([CH2:37][CH3:38])[CH2:35][CH2:36]2)[cH:39][c:40]1[O:41][CH3:42].[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[cH:25][c:26]([F:43])[c:27]([C:28](=[O:29])[NH:30][CH:31]3[CH2:32][CH2:33][N:34]([CH2:37][CH3:38])[CH2:35][CH2:36]3)[cH:39][c:40]2[O:41][CH3:42])[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