HRID95567

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID702

Ethanol

C2H6O

HCID813

Potassium cation

K+

HCID962

Water

H2O

结构：CC(C)(C)OC(=O)N1CCN(Cc2cnc(F)c(B(O)O)c2)CC1

HCID59548218

未命名化合物

HCID59548268

未命名化合物

PRODUCTS

生成物

结构：Cc1nc(-c2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)cnc2F)c2ncn(C3CCCCO3)c2n1

HCID59548429

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ac95b64f161745dfa9ac1d06ea57ef83
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([CH2:14][c:15]2[cH:16][c:17]([B:22]([OH:23])[OH:24])[c:18]([F:21])[n:19][cH:20]2)[CH2:12][CH2:13]1.[CH3:43][C:44](=[O:45])[O-:46].[CH3:47][CH2:48][OH:49].[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.[K+:42].[OH2:50]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([CH2:14][c:15]2[cH:16][c:17](-[c:26]3[c:27]4[n:28][cH:29][n:30]([CH:36]5[O:37][CH2:38][CH2:39][CH2:40][CH2:41]5)[c:31]4[n:32][c:33]([CH3:35])[n:34]3)[c:18]([F:21])[n:19][cH:20]2)[CH2:12][CH2:13]1