HRID2314381

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID3776

Isopropanol

C3H8O

HCID6925

2-Methylbenzenesulfonic acid

C7H8O3S

结构：CN1C(=O)C(F)(F)CN(C2CCCCC2)c2nc(Cl)ncc21

HCID57955554

未命名化合物

HCID58015042

未命名化合物

PRODUCTS

生成物

结构：COc1cc(C(=O)NCCN(C)C)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CC(F)(F)C(=O)N2C

HCID25254307

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6d0130d365b8468eac33879fc4c2e824
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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