13C NMR Prediction Online
Free online 13C NMR predictor. Predict carbon NMR chemical shifts from SMILES or structure, and browse experimental 13C spectra from the local library.
打开交互式预测工具: also see 1H NMR prediction. Browse the compound catalog.
什么是 NMR 预测？
NMR 预测根据分子结构估算化学位移（及多重度），便于在实验前对照结构，或在已有实验谱时辅助归属。
参考文献与数据来源
- NMRShiftDB2 — open experimental NMR chemical shift database.
- Steinbeck, C.; Kuhn, S. NMRShiftDB — nmrshiftdb.nmr.uni-koeln.de
- Gottlieb, H. E.; Kotlyar, V.; Nudelman, A. NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities. J. Org. Chem. 1997, 62, 7512–7515.
- Fulmer, G. R. et al. NMR Chemical Shifts of Trace Impurities. Organometallics 2010, 29, 2176–2179.
- PubChem — compound identifiers and structure depictions (NIH/NCBI).
- Related tools: nmrdb.org (community NMR prediction reference).