HRID160909

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID6395

Methanesulfonic acid

CH4O3S

结构：O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1

HCID23635314

Tirbanibulin

C26H29N3O3

PRODUCTS

生成物

HCID6395

Methanesulfonic acid

CH4O3S

HCID23635314

Tirbanibulin

C26H29N3O3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3cc652fcb88c40b196a973f7287cc2a3
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

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