HRID214285

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID3776

Isopropanol

C3H8O

结构：Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

HCID5291

Imatinib

C29H31N7O

HCID6395

Methanesulfonic acid

CH4O3S

PRODUCTS

生成物

HCID5291

Imatinib

C29H31N7O

HCID6395

Methanesulfonic acid

CH4O3S

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a918774fc95b49d68e9c9fca4383f63d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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