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.
インタラクティブ予測を開く: also see 1H NMR prediction. Browse the compound catalog.
NMR 予測とは？
NMR 予測は構造から化学シフトを推定し、実験前の構造確認や帰属を支援します。
参考文献・データ出典
- 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).