HRID1545103

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID8857

Ethyl acetate

C4H8O2

结构：CCOC(=O)CCCOc1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2-c2cc(C)ccn2)nc1

HCID86626855

未命名化合物

PRODUCTS

生成物

结构：Cc1ccnc(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1

HCID86626857

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-12cbb8e67b544d23af2a1b9777265937
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

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