Spektraris NMR
b,b-Symmetrical 1,3-propanediol DHA acetal dimer
Common Name: b,b-Symmetrical 1,3-propanediol DHA acetal dimer
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H52O10/c1-18-8-10-24-20(3)26(36-28-32(24)22(18)12-14-30(5,38-28)40-42-32)34-16-7-17-35-27-21(4)25-11-9-19(2)23-13-15-31(6)39-29(37-27)33(23,25)43-41-31/h18-29H,7-17H2,1-6H3/t18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28-,29+,30+,31+,32-,33-/m1/s1
InChIKey: InChIKey=ZCWSGKWGAVBQEK-NHONOCAFSA-N
Formula: C33H52O10
Molecular Weight: 608.761253
Exact Mass: 608.356048
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Galal, A.M., Gul, W., Slade, D., Ross, S.A., Feng, S., Hollingshead, M.G., Alley, M.C., Kaur, G., ElSohly, M.A. Bioorg Med Chem (2009) 17, 741-51
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Cadinanes; 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) | 53 |
| 2 (CH2) | 24.99 |
| 3 (CH2) | 36.91 |
| 4 (C) | 104.38 |
| 5 (CH) | 88.25 |
| 6 (C) | 81.49 |
| 7 (CH) | 44.88 |
| 8 (CH2) | 24.93 |
| 9 (CH2) | 35.06 |
| 10 (CH) | 37.74 |
| 11 (CH) | 31.32 |
| 12 (CH) | 102.6 |
| 13 (CH3) | 13.47 |
| 14 (CH3) | 20.8 |
| 15 (CH3) | 26.6 |
| 16 (CH2) | 65.51 |
| 17 (CH2) | 30.49 |
| 1' (CH) | 53 |
| 2' (CH2) | 24.99 |
| 3' (CH2) | 36.91 |
| 4' (C) | 104.38 |
| 5' (CH) | 88.25 |
| 6' (C) | 81.49 |
| 7' (CH) | 44.88 |
| 8' (CH2) | 24.93 |
| 9' (CH2) | 35.06 |
| 10' (CH) | 37.74 |
| 11' (CH) | 31.32 |
| 12' (CH) | 102.6 |
| 13' (CH3) | 13.47 |
| 14' (CH3) | 20.8 |
| 15' (CH3) | 26.6 |
| 16' (CH2) | 65.51 |
