HRID1555343

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID679

Dimethyl sulfoxide

C2H6OS

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID81531

Diisopropylethylamine

C8H19N

HCID3696469

methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate

C7H4ClF3N2O2

HCID57461147

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1cnc(N2CCC(=NOC3CCN(C(=O)OC(C)C)CC3)CC2)nc1C(F)(F)F

HCID86655015

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b66ec40b019c49fb879ecfeaf73a254e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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