1H NMR Prediction Online
Free online 1H NMR predictor and NMR prediction tool. Draw a structure or enter SMILES to predict proton NMR chemical shifts, or search experimental spectra.
대화형 예측 열기: also see 13C NMR prediction. Browse the compound catalog.
NMR 예측이란?
NMR 예측은 분자 구조로부터 화학적 이동을 추정하여 실험 전 구조 확인과 피크 지정을 돕습니다.
참고문헌 및 데이터 출처
- 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).