HRID1210149

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID769

Bicarbonate Ion

CHO3-

HCID813

Potassium cation

K+

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID8857

Ethyl acetate

C4H8O2

结构：CN(C)C1CC(NC(=O)C(F)(F)F)(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)C1

HCID44556132

未命名化合物

PRODUCTS

生成物

结构：CN(C)C1CC(N)(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)C1

HCID58229893

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c1a8594f94b142b29f9d024eab2e162a
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

[CH3:1][N:2]([CH:3]1[CH2:4][C:5]([c:7]2[cH:8][cH:9][c:10](-[c:13]3[n:14][c:15]4[cH:16][cH:17][n:18]5[c:19]([c:20]4[cH:21][c:22]3-[c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)[n:29][n:30][c:31]5-[c:32]3[n:33][cH:34][cH:35][cH:36][n:37]3)[cH:11][cH:12]2)([NH:38][C:39](=[O:40])[C:41]([F:42])([F:43])[F:44])[CH2:6]1)[CH3:45].[CH3:48][CH2:49][O:50][C:51]([CH3:52])=[O:53].[CH3:59][CH2:60][OH:61].[K+:47].[Na+:58].[O-:54][C:55]([OH:56])=[O:57].[OH-:46]>>[CH3:1][N:2]([CH:3]1[CH2:4][C:5]([c:7]2[cH:8][cH:9][c:10](-[c:13]3[n:14][c:15]4[cH:16][cH:17][n:18]5[c:19]([c:20]4[cH:21][c:22]3-[c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)[n:29][n:30][c:31]5-[c:32]3[n:33][cH:34][cH:35][cH:36][n:37]3)[cH:11][cH:12]2)([NH2:38])[CH2:6]1)[CH3:45]