Spektraris NMR
Pentandralactone
Common Name: Pentandralactone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C20H28O4/c1-12-5-6-19(3)13(2)14(10-21)7-17(19)20(12,4)9-16(22)15-8-18(23)24-11-15/h8,10,12,16-17,22H,5-7,9,11H2,1-4H3/t12-,16+,17+,19+,20+/m1/s1
InChIKey: InChIKey=INKHECVKBKBYSE-PLXGSGTKSA-N
Formula: C20H28O4
Molecular Weight: 332.434679
Exact Mass: 332.198759
NMR Solvent: C6D6
MHz:
Calibration:
NMR references: 13C - Xu, J., Harrison, L.J., Vittal, J.J., Xu, Y.J., Goh, S.H. J Nat Prod (2000) 63, 1062-5
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Abeo-Clerodanes; 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 (CH2) | 27.3 |
| 2 (C) | 137.6 |
| 3 (CH) | 187.7 |
| 4 (C) | 169.5 |
| 5 (C) | 50.8 |
| 6 (CH2) | 34 |
| 7 (CH2) | 28.5 |
| 8 (CH) | 38.3 |
| 9 (C) | 38.8 |
| 10 (CH) | 55.5 |
| 11 (CH2) | 46 |
| 12 (CH) | 65.5 |
| 13 (C) | 173.2 |
| 14 (CH) | 114.5 |
| 15 (C) | 172.9 |
| 16 (CH2) | 70.2 |
| 17 (CH3) | 15.4 |
| 18 (CH3) | 9 |
| 19 (CH3) | 16.9 |
| 20 (CH3) | 17.2 |
