HRID119679

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID6395

Methanesulfonic acid

CH4O3S

HCID8028

Tetrahydrofuran

C4H8O

结构：O=C(O)C1CCN(c2nc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc3n2)CC1

HCID5311486

1-(4-{[(2H-1,3-Benzodioxol-5-yl)methyl]amino}-6-chloroquinazolin-2-yl)piperidine-4-carboxylic acid

C22H21ClN4O4

PRODUCTS

生成物

HCID6395

Methanesulfonic acid

CH4O3S

HCID5311486

1-(4-{[(2H-1,3-Benzodioxol-5-yl)methyl]amino}-6-chloroquinazolin-2-yl)piperidine-4-carboxylic acid

C22H21ClN4O4

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6abe7db477944955a9f52d0430c5ab47
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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