HRID200332

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID813

Potassium cation

K+

HCID962

Water

H2O

HCID3776

Isopropanol

C3H8O

HCID6212

Chloroform

CHCl3

HCID8857

Ethyl acetate

C4H8O2

HCID31275

1,4-Dioxane

C4H8O2

HCID59548268

未命名化合物

结构：CC(c1cnc(F)c(B2OC(C)(C)C(C)(C)O2)c1)N1CCOCC1

HCID66611124

未命名化合物

PRODUCTS

生成物

结构：Cc1nc(-c2cc(C(C)N3CCOCC3)cnc2F)c2ncn(C3CCCCO3)c2n1

HCID66599853

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8f17308a2bc64d1da9d50f44c690484e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[CH2:53]1[O:54][CH2:55][CH2:56][O:57][CH2:58]1.[CH3:43][C:44](=[O:45])[O-:46].[CH3:47][CH2:48][O:49][C:50]([CH3:51])=[O:52].[CH:60]([OH:61])([CH3:62])[CH3:63].[Cl:25][c:26]1[c:27]2[n:28][cH:29][n:30]([CH:36]3[O:37][CH2:38][CH2:39][CH2:40][CH2:41]3)[c:31]2[n:32][c:33]([CH3:35])[n:34]1.[Cl:64][CH:65]([Cl:66])[Cl:67].[F:1][c:2]1[c:3]([B:16]2[O:17][C:18]([CH3:19])([CH3:20])[C:21]([CH3:22])([CH3:23])[O:24]2)[cH:4][c:5]([CH:8]([CH3:9])[N:10]2[CH2:11][CH2:12][O:13][CH2:14][CH2:15]2)[cH:6][n:7]1.[K+:42].[OH2:59]>>[F:1][c:2]1[c:3](-[c:26]2[c:27]3[n:28][cH:29][n:30]([CH:36]4[O:37][CH2:38][CH2:39][CH2:40][CH2:41]4)[c:31]3[n:32][c:33]([CH3:35])[n:34]2)[cH:4][c:5]([CH:8]([CH3:9])[N:10]2[CH2:11][CH2:12][O:13][CH2:14][CH2:15]2)[cH:6][n:7]1