Spektraris NMR
b,b-Symmetrical 2-keto-1,3-propanediol DHA acetaldimer
Common Name: b,b-Symmetrical 2-keto-1,3-propanediol DHA acetaldimer
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H50O11/c1-17-7-9-24-19(3)26(37-28-32(24)22(17)11-13-30(5,39-28)41-43-32)35-15-21(34)16-36-27-20(4)25-10-8-18(2)23-12-14-31(6)40-29(38-27)33(23,25)44-42-31/h17-20,22-29H,7-16H2,1-6H3/t17-,18-,19-,20-,22+,23+,24+,25+,26+,27+,28-,29+,30+,31+,32-,33-/m1/s1
InChIKey: InChIKey=YWDPFBADBFDYTD-BAGGRKNHSA-N
Formula: C33H50O11
Molecular Weight: 622.744777
Exact Mass: 622.335312
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) | 52.52 |
| 2 (CH2) | 24.64 |
| 3 (CH2) | 36.39 |
| 4 (C) | 104.14 |
| 5 (CH) | 88.12 |
| 6 (C) | 80.97 |
| 7 (CH) | 44.29 |
| 8 (CH2) | 24.35 |
| 9 (CH2) | 34.61 |
| 10 (CH) | 37.36 |
| 11 (CH) | 30.74 |
| 12 (CH) | 102.49 |
| 13 (CH3) | 13.01 |
| 14 (CH3) | 20.28 |
| 15 (CH3) | 26.07 |
| 16 (CH2) | 71.65 |
| 17 (C) | 204.38 |
| 1' (CH) | 52.52 |
| 2' (CH2) | 24.64 |
| 3' (CH2) | 36.39 |
| 4' (C) | 104.14 |
| 5' (CH) | 88.12 |
| 6' (C) | 80.97 |
| 7' (CH) | 44.29 |
| 8' (CH2) | 24.35 |
| 9' (CH2) | 34.61 |
| 10' (CH) | 37.36 |
| 11' (CH) | 30.74 |
| 12' (CH) | 102.49 |
| 13' (CH3) | 13.01 |
| 14' (CH3) | 20.28 |
| 15' (CH3) | 26.07 |
| 16' (CH2) | 71.65 |
