Citing spectral and analytical data

For all newly synthesized compounds adequate evidence to establish identity and degree of purity must be provided. In general, this evidence should include elemental analyses for carbon, hydrogen and nitrogen, if present. Supplying high-resolution mass spectral (HRMS) data in lieu of elemental analyses should be avoided whenever possible. HRMS data must always be accompanied with a proof of the degree of purity of the sample.

The following is the recommended style for analytical and spectral data presentation

Melting and boiling points:

mp 163–165 °C (lit. 166 °C)
mp 180 °C dec.
bp 98 °C

Abbreviations: mp, melting point; bp, boiling point; lit., literature value; dec, decomposition.

Specific Rotation:

[a]23D –222 (c 0.35, MeOH).

Abbreviations: a, specific rotation; D, the sodium D line or wavelength of light used for determination; the superscript number, temperature (°C) at which the determination was made; In parentheses: c stands for concentration; the number following c is the concentration in grams per 100 mL; followed by the solvent name or formula.

NMR Spectroscopy:

1H NMR (500 MHz, DMSO-d6) d 0.85 (s, 3H, CH3), 1.28–1.65 (m, 8H, 4´CH2), 4.36–4.55 (m, 2H, H-1 and H-2), 7.41 (d, J 8.2 Hz, 1H, ArH), 7.76 (dd, J 6.0, 8.2 Hz, 1H, H-1'), 8.09 (br s, 1H, NH).
13
C NMR (125 MHz, CDCl3) d 12.0, 14.4, 23.7, 26.0, 30.2, 32.5, 40.6 (C-3), 47.4 (C-2'), 79.9, 82.1, 120.0 (C-7), 123.7 (C-5), 126.2 (C-4).

Abbreviations: d, chemical shift in parts per million (ppm) downfield from the standard; J, coupling constant in hertz; multiplicities s, singlet; d, doublet; t, triplet; q, quartet; and br, broadened. Detailed peak assignments should not be made unless these are supported by definitive experiments such as isotopic labelling, DEPT, or two-dimensional NMR experiments.

IR Spectroscopy:

IR (KBr) n 3236, 2957, 2924, 1666, 1528, 1348, 1097, 743 cm–1.

Abbreviation: n, wavenumber of maximum absorption peaks in reciprocal centimetres.

Mass Spectroscopy:

MS m/z (relative intensity): 305 (M+H, 100), 128 (25).
HRMS–FAB (m/z): [M+H]+ calcd for C21H38N4O6, 442.2791; found, 442.2782.

Abbreviations: m/z, mass-to-charge ratio; M, molecular weight of the molecule itself; M+, molecular ion; HRMS, high-resolution mass spectrometry; FAB, fast atom bombardment.

UV–Visible Spectroscopy:

UV (CH3OH) lmax (log e) 220 (3.10), 425 nm (3.26).

Abbreviations: lmax, wavelength of maximum absorption in nanometres; e, extinction coefficient.

Quantitative analysis:

Anal. Calcd for C17H24N2O3: C 67.08, H 7.95, N 9.20. Found: C 66.82, H 7.83, N 9.16.

All values are given in percentages.