HRID1231444

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

3 次

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID19660

Carbonate

CO3-2

HCID30165

Iodide ion

I-

结构：CS(=O)(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1

HCID2758716

1-benzhydrylazetidin-3-yl methanesulfonate

C17H19NO3S

HCID11446737

5-ethyl-4-nitro-1H-pyrazole-3-carboxamide

C6H8N4O3

PRODUCTS

生成物

结构：CCc1c([N+](=O)[O-])c(C(N)=O)nn1C1CN(C(c2ccccc2)c2ccccc2)C1

HCID11647119

1-[1-(Diphenylmethyl)-3-azetidinyl]-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide

C22H23N5O3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9c0e5907d02642969a7e344b83fd4fdb
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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