HRID1121366

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID813

Potassium cation

K+

3 次

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID1061

Phosphate

O4P-3

HCID6342

Acetonitrile

C2H3N

结构：CN1CC(c2ccc(Nc3nc(Br)cn(C)c3=O)cc2)C1

HCID58043935

未命名化合物

结构：CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cc(F)cc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O

HCID67016224

未命名化合物

PRODUCTS

生成物

结构：CC(=O)OCc1c(-c2cn(C)c(=O)c(Nc3ccc(C4CN(C)C4)cc3)n2)cc(F)cc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O

HCID68096614

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d1f234a067d344b6b3b31b286e73e9b0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[Br:37][c:38]1[n:39][c:40]([NH:46][c:47]2[cH:48][cH:49][c:50]([CH:53]3[CH2:54][N:55]([CH3:57])[CH2:56]3)[cH:51][cH:52]2)[c:41](=[O:45])[n:42]([CH3:44])[cH:43]1.[C:1]([CH3:2])(=[O:3])[O:4][CH2:5][c:6]1[c:7]([N:22]2[C:23](=[O:36])[c:24]3[s:25][c:26]4[c:30]([c:31]3[CH2:32][CH2:33]2)[CH2:29][C:28]([CH3:34])([CH3:35])[CH2:27]4)[cH:8][c:9]([F:21])[cH:10][c:11]1[B:12]1[O:13][C:14]([CH3:15])([CH3:16])[C:17]([CH3:18])([CH3:19])[O:20]1.[C:66]([O-:67])(=[O:68])[CH3:69].[CH3:71][C:72]#[N:73].[K+:63].[K+:64].[K+:65].[Na+:70].[OH2:74].[P:58]([O-:59])([O-:60])([O-:61])=[O:62]>>[C:1]([CH3:2])(=[O:3])[O:4][CH2:5][c:6]1[c:7]([N:22]2[C:23](=[O:36])[c:24]3[s:25][c:26]4[c:30]([c:31]3[CH2:32][CH2:33]2)[CH2:29][C:28]([CH3:34])([CH3:35])[CH2:27]4)[cH:8][c:9]([F:21])[cH:10][c:11]1-[c:38]1[n:39][c:40]([NH:46][c:47]2[cH:48][cH:49][c:50]([CH:53]3[CH2:54][N:55]([CH3:57])[CH2:56]3)[cH:51][cH:52]2)[c:41](=[O:45])[n:42]([CH3:44])[cH:43]1