HRID1122460

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID313

Hydrochloric Acid

ClH

2 次

HCID769

Bicarbonate Ion

CHO3-

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

2 次

HCID6365

1,1-Dichloroethane

C2H4Cl2

HCID8471

Triethylamine

C6H15N

HCID968934

1-Benzyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

C13H14N2O

HCID2724942

未命名化合物

HCID68594908

未命名化合物

PRODUCTS

生成物

HCID313

Hydrochloric Acid

ClH

结构：Cc1nn(Cc2ccccc2)c(C)c1CN1CCN(c2nccnc2-c2ccc(CO)cc2)CC1

HCID59321882

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-743bc3136d2b4d30aae2cf5b078ffb3b
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

[C:46]([O:47][BH-:48]([O:49][C:50](=[O:51])[CH3:52])[O:53][C:54](=[O:55])[CH3:56])(=[O:57])[CH3:58].[C:66](=[O:67])([OH:68])[O-:69].[CH2:23]([c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)[n:30]1[n:31][c:32]([CH3:38])[c:33]([CH:36]=[O:37])[c:34]1[CH3:35].[CH3:39][CH2:40][N:41]([CH2:42][CH3:43])[CH2:44][CH3:45].[CH3:71][OH:72].[CH3:73][C:74](=[O:75])[OH:76].[Cl-:60].[Cl:62][CH:63]([Cl:64])[CH3:65].[ClH:1].[ClH:2].[N:3]1([c:9]2[n:10][cH:11][cH:12][n:13][c:14]2-[c:15]2[cH:16][cH:17][c:18]([CH2:21][OH:22])[cH:19][cH:20]2)[CH2:4][CH2:5][NH:6][CH2:7][CH2:8]1.[NH4+:61].[Na+:59].[Na+:70]>>[ClH:1].[N:3]1([c:9]2[n:10][cH:11][cH:12][n:13][c:14]2-[c:15]2[cH:16][cH:17][c:18]([CH2:21][OH:22])[cH:19][cH:20]2)[CH2:4][CH2:5][N:6]([CH2:36][c:33]2[c:32]([CH3:38])[n:31][n:30]([CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[c:34]2[CH3:35])[CH2:7][CH2:8]1