Spektraris NMR
Portlandicine
Common Name: Portlandicine
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H44O12/c1-18(36)43-17-34-14-23-24(15-31(5,6)26(23)40)33(34,8)30(45-20(3)38)35(42)16-32(7,47-21(4)39)27(25(35)28(34)44-19(2)37)46-29(41)22-12-10-9-11-13-22/h9-13,23-25,27-28,30,42H,14-17H2,1-8H3/t23-,24-,25-,27-,28-,30-,32-,33-,34-,35-/m1/s1
InChIKey: InChIKey=BIDYDXADHKPCAI-NGOFJTGUSA-N
Formula: C35H44O12
Molecular Weight: 656.718009
Exact Mass: 656.283277
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Madureira, A.M., Ferreira, M.J., Gyemant, N., Ugocsai, K., Ascenso, J.R., Abreu, P.M., Hohmann, J., Molnar, J. Planta Med (2004) 70, 45-9
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Paralianes; 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) | 51.3 |
| 2 (C) | 89.8 |
| 3 (CH) | 78.2 |
| 4 (CH) | 45.2 |
| 5 (CH) | 67.9 |
| 6 (C) | 55.8 |
| 7 (CH2) | 30 |
| 8 (CH) | 45.6 |
| 9 (C) | 223.8 |
| 10 (C) | 46.9 |
| 11 (CH2) | 35.5 |
| 12 (CH) | 41.5 |
| 13 (C) | 52.4 |
| 14 (CH) | 72.8 |
| 15 (C) | 83.8 |
| 16 (CH3) | 22.4 |
| 17 (CH2) | 63.5 |
| 18 (CH3) | 22.7 |
| 19 (CH3) | 29.1 |
| 20 (CH3) | 16 |
| 2a (C) | 170.7 |
| 2b (CH3) | 22.2 |
| 3a (C) | 165.2 |
| 3b (C) | 129.1 |
| 3c (CH) | 129.6 |
| 3d (CH) | 128.7 |
| 3e (CH) | 133.6 |
| 3f (CH) | 128.7 |
| 3g (CH) | 129.6 |
| 5a (C) | 170.5 |
| 5b (CH3) | 21.2 |
| 14a (C) | 170 |
| 14b (CH3) | 20.9 |
| 17a (C) | 169.7 |
| 17b (CH3) | 20.9 |
