HRID697503

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID11

1,2-Dichloroethane

C2H4Cl2

HCID313

Hydrochloric Acid

ClH

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID6344

Dichloromethane

CH2Cl2

HCID28486

Lithium ion

Li+

HCID11321756

5-Chloro-2-(1H-tetrazol-1-yl)benzenemethanamine

C8H8ClN5

HCID178418300

未命名化合物

HCID178469336

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1OCCC1C(=O)NCc1cc(Cl)ccc1-n1cnnn1

HCID178452561

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e802a1c4c37a4b10a43f0f796d0accdc
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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