HRID674922

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

HCID57940526

未命名化合物

结构：CN1C2CCCC1CC(NC(=O)c1cc(F)c(N)cc1F)C2

HCID77538866

未命名化合物

PRODUCTS

生成物

结构：CN1C(=O)CCN(C2CCCC2)c2nc(Nc3cc(F)c(C(=O)NC4CC5CCCC(C4)N5C)cc3F)ncc21

HCID178481531

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-867d0a3c95054b68a6b47874c1499fd9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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