Spektraris NMR
2α,6α-Diacetoxy-4β-hydroxy-7α(H),8,10β(H)-pseudoguai-8,12-olidylmethylenethioacetic Acid
Common Name: 2α,6α-Diacetoxy-4β-hydroxy-7α(H),8,10β(H)-pseudoguai-8,12-olidylmethylenethioacetic Acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H32O8S/c1-10-6-15-18(14(21(27)30-15)9-31-8-11(2)23)20(29-13(4)25)22(5)17(26)7-16(19(10)22)28-12(3)24/h10,14-20,26H,6-9H2,1-5H3/t10-,14-,15+,16+,17+,18-,19-,20+,22-/m1/s1
InChIKey: InChIKey=GQWSUALXWAHPMV-TZIKPFLWSA-N
Formula: C22H32O8S1
Molecular Weight: 456.551618
Exact Mass: 456.181789
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Artemova, N.P., Nikitina, L.E., Yushkov, D.A., Shigabutdinova, O.G., Plemenkov, V.V., Klochkov, V.V., Khairutdinov, B.I. Chem Nat Compd (2005) 41, 45-7
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Pseudoguaianes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (CH) | 47.9 |
| 2 (CH) | 73 |
| 3 (CH2) | 31.1 |
| 4 (CH) | 75.1 |
| 5 (C) | 17 |
| 6 (CH) | 77.2 |
| 7 (CH) | 49.4 |
| 8 (CH) | 77.3 |
| 9 (CH2) | 35.2 |
| 10 (CH) | 50.9 |
| 11 (CH) | 29.6 |
| 12 (C) | 175.5 |
| 13 (CH2) | 36.1 |
| 14 (CH3) | 16.6 |
| 15 (CH3) | 19.9 |
| 2a (C) | 170.9 |
| 2b (CH3) | 21.4 |
| 6a (C) | 171.9 |
| 6b (CH3) | 21.4 |
| 13a (CH2) | 43.1 |
| 13b (C) | 170.4 |
| 13c (CH3) | 52.6 |
