Spektraris NMR
Pedunculatic acid B
Common Name: Pedunculatic acid B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C20H30O5/c1-11(2)20-10-12(21)14(22)15-17(3)7-5-8-18(4,16(23)24)13(17)6-9-19(15,20)25-20/h11-13,15,21H,5-10H2,1-4H3,(H,23,24)/t12-,13+,15?,17-,18-,19-,20+/m0/s1
InChIKey: InChIKey=RSAYSRGOTMBJBX-BZLYOAHDSA-N
Formula: C20H30O5
Molecular Weight: 350.449965
Exact Mass: 350.209324
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Liu, H.Y., He, H.P., Gao, S., Chen, C.X., Shen, Y.M., Hao, X.J. Helv Chim Acta (2006) 89, 1017-22
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Totaranes; 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) | 31.5 |
| 2 (CH2) | 20 |
| 3 (CH2) | 35.8 |
| 4 (C) | 48.1 |
| 5 (CH) | 48.8 |
| 6 (CH2) | 21.5 |
| 7 (CH2) | 29.6 |
| 8 (C) | 68.1 |
| 9 (CH) | 62.3 |
| 10 (C) | 43.4 |
| 11 (C) | 210 |
| 12 (CH) | 72.8 |
| 13 (CH2) | 35 |
| 14 (C) | 62 |
| 15 (CH) | 34.5 |
| 16 (CH3) | 18.1 |
| 17 (CH3) | 18.1 |
| 18 (CH3) | 28 |
| 19 (C) | 180.7 |
| 20 (CH3) | 21.9 |
