HRID1560860

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID313

Hydrochloric Acid

ClH

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6375

Nitromethane

CH3NO2

HCID9322

Thiocyanate

CNS-

HCID28123

Tetrahydroborate

H4B-

HCID5462222

Potassium

HCID15015951

未命名化合物

HCID178511487

未命名化合物

PRODUCTS

生成物

结构：Cc1ccccc1CC(=O)Nc1cc(C)c(SC[N+](=O)[O-])c(C)c1

HCID15015954

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5ccf4aa0b0a94820b386eca833491714
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

[BH4-:1].[CH3:31][CH2:32][OH:33].[CH3:49][C:50](=[O:51])[CH3:52].[CH3:6][c:7]1[c:8]([SH:25])[c:9]([CH3:24])[cH:10][c:11]([NH:13][C:14]([CH2:15][c:16]2[c:17]([CH3:22])[cH:18][cH:19][cH:20][cH:21]2)=[O:23])[cH:12]1.[ClH:26].[K:35].[N+:27](=[O:28])([O-:29])[CH3:30].[N:36]#[C:37][Fe-3:38]([C:39]#[N:40])([C:41]#[N:42])([C:43]#[N:44])([C:45]#[N:46])[C:47]#[N:48].[Na+:2].[OH2:34].[S-:3][C:4]#[N:5]>>[CH3:6][c:7]1[c:8]([S:25][CH2:30][N+:27](=[O:28])[O-:29])[c:9]([CH3:24])[cH:10][c:11]([NH:13][C:14]([CH2:15][c:16]2[c:17]([CH3:22])[cH:18][cH:19][cH:20][cH:21]2)=[O:23])[cH:12]1