HRID1220977

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID6422

未命名化合物

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

HCID81531

Diisopropylethylamine

C8H19N

结构：CC(=O)N1C(C)CN(c2cc(-n3cnc(Nc4ccc(C(=O)O)cc4)n3)ccn2)CC1C

HCID68419598

未命名化合物

PRODUCTS

生成物

结构：CC(=O)N1C(C)CN(c2cc(-n3cnc(Nc4ccc(N)cc4)n3)ccn2)CC1C

HCID21106440

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c531bb20ca5b44afb5b465db73fd24b9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[C:1]([CH3:2])(=[O:3])[N:4]1[CH:5]([CH3:32])[CH2:6][N:7]([c:11]2[n:12][cH:13][cH:14][c:15](-[n:17]3[n:18][c:19]([NH:22][c:23]4[cH:24][cH:25][c:26]([C:27]([OH:28])=[O:29])[cH:30][cH:31]4)[n:20][cH:21]3)[cH:16]2)[CH2:8][CH:9]1[CH3:10].[CH3:50][N:51]1[CH2:52][CH2:53][CH2:54][C:55]1=[O:56].[CH3:57][OH:58].[CH:33]([N:36]([CH2:34][CH3:35])[CH:37]([CH3:38])[CH3:39])([CH3:40])[CH3:41].[ClH:49].[F:42][C:43]([F:44])([F:45])[C:46]([OH:47])=[O:48]>>[C:1]([CH3:2])(=[O:3])[N:4]1[CH:5]([CH3:32])[CH2:6][N:7]([c:11]2[n:12][cH:13][cH:14][c:15](-[n:17]3[n:18][c:19]([NH:22][c:23]4[cH:24][cH:25][c:26]([NH2:36])[cH:30][cH:31]4)[n:20][cH:21]3)[cH:16]2)[CH2:8][CH:9]1[CH3:10]