HRID2348340

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID702

Ethanol

C2H6O

HCID888

Magnesium cation

Mg+2

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID1117

Sulfate

O4S-2

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID8857

Ethyl acetate

C4H8O2

HCID142642

1-Azatricyclo[3.3.1.1~3,7~]decan-4-one

C9H13NO

HCID2724942

未命名化合物

HCID14595221

5-Bromo-6-chloropyridin-3-amine

C5H4BrClN2

PRODUCTS

生成物

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID24990482

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-956356ec97c845b2b635c9dac79bf78e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[Br:7][c:8]1[cH:9][c:10]([NH2:15])[cH:11][n:12][c:13]1[Cl:14].[C:27]([O:28][BH-:29]([O:30][C:31](=[O:32])[CH3:33])[O:34][C:35](=[O:36])[CH3:37])(=[O:38])[CH3:39].[CH3:42][c:43]1[cH:44][cH:45][c:46]([S:49](=[O:50])(=[O:51])[OH:52])[cH:47][cH:48]1.[CH3:53][C:54](=[O:55])[OH:56].[CH3:57][CH2:58][O:59][C:60](=[O:61])[CH3:62].[CH3:63][CH2:64][OH:65].[Mg+2:1].[N:16]12[CH2:17][CH:18]3[C:19](=[O:26])[CH:20]([CH2:21][CH:22]([CH2:23]1)[CH2:24]3)[CH2:25]2.[Na+:40].[O-:2][S:3](=[O:4])(=[O:5])[O-:6].[OH2:41]>>[Br:7][c:8]1[cH:9][c:10]([NH:15][CH:19]2[CH:18]3[CH2:17][N:16]4[CH2:23][CH:22]([CH2:21][CH:20]2[CH2:25]4)[CH2:24]3)[cH:11][n:12][c:13]1[Cl:14].[CH3:42][c:43]1[cH:44][cH:45][c:46]([S:49](=[O:50])(=[O:51])[OH:52])[cH:47][cH:48]1