Spectra_reactivity

NIAID Data Ecosystem2026-05-01 收录

化学光谱分析

反应产物表征

数据链接：

https://zenodo.org/record/7429997 数据链接链接失效反馈

官方服务：

资源简介：

Contains spectra of reaction products with different derivatization reagents and original spectra of a set of isomers.

创建时间：

2023-08-04

Multimodal Spectroscopic Dataset

化学光谱分析

分子结构预测

该数据集包含了从专利数据中的化学反应中提取的794,403个独特分子的模拟1H-NMR、13C-NMR、HSQC-NMR、红外光谱和质谱。该数据集为整合来自多种光谱学模态信息的基础模型开发提供了可能，并为评估单一模态任务提供了基准。其规模达到了794,403个独特分子，任务包括结构阐明、为目标分子预测光谱以及功能团预测。

arXiv210

(E)-1-benzyl-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole

化合物表征

化学光谱分析

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI desc

DataCite Commons2024-02-14 更新60

1,8-dibromo-3,6-ditert-butyl-9H-carbazole

化学结构表征

化学光谱分析

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI desc

DataCite Commons2024-11-18 更新50

(rac)-5-methoxy-2-([2.2]paracyclophan-4-yl)1H-indole

有机小分子表征

化学光谱分析

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI desc

DataCite Commons2024-05-21 更新70

Three-way GC-MS raw data of olive oil volatile fingerprint

橄榄油品质分析

化学光谱分析

Data base containing SPME-GC-MS raw analytical data obtained and used by Quintanilla-Casas et al. (Foods, 9: 1509). Data correspond to the volatile fingerprint of 305 authentic and traceable virgin ol

DataCite Commons2025-06-10 更新50

Spectra_reactivity

资源简介：

相关数据集