Compound spectrum analysis

Search by name, CAS, formula, CID, or SMILES — or draw a structure. Experimental spectra from the local library (~43k entries) are preferred; when none are found, sign in to run AI ¹H / ¹³C prediction.

Nucleus ¹H solvent ¹³C solvent Force re-predict (skip AI cache)

Result

Peak table

Atoms	ppm	Intensity

Deuterated solvent residual peaks

Solvent	¹H residual ppm	Multiplicity	¹³C ppm	b.p. °C	Polarity

Common deuterated solvent residuals (CDCl₃, D₂O, DMSO-d₆, CD₃OD, …). Click a chip above for impurity shifts in that solvent. Based on Gottlieb (JOC 1997) / Fulmer (Organometallics 2010).

¹H chemical-shift matrix for the same impurity across deuterated solvents (Gottlieb/Fulmer). Columns: CDCl₃, DMSO-d₆, D₂O, CD₃OD, etc.

Solvent	¹³C ppm	b.p. °C	Polarity

¹³C residuals from the same literature; multi-peak solvents list common assignments. Shifts vary slightly with temperature.

Solvent	b.p. °C	m.p. °C	Density	Polarity	Water miscibility

Typical non-deuterated solvent physical properties; polarity ≈ Snyder index for TLC/column comparison.

Common impurities ¹H (default CDCl₃)

Chemical shifts, multiplicities, and coupling constants aligned with the Gottlieb/Fulmer tables.

Impurity	¹H ppm / multiplicity	Note

Common impurities ¹³C (default CDCl₃)

Impurity	¹³C ppm

Default solvent CDCl₃ (Gottlieb/Fulmer); values change markedly in other deuterated solvents. See Reaction impurity cases for byproducts.

Common impurity peaks (CDCl₃)

Impurity	¹H ppm

From Gottlieb/Fulmer tables; full list under Common impurity peaks; byproducts under Reaction impurity cases.