Spektraris NMR
Bakkenolide-IIIa
Common Name: Bakkenolide-IIIa
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C24H32O6S/c1-7-14(2)21(26)30-20-19-17(29-18(25)10-11-31-6)9-8-15(3)23(19,5)13-24(20)16(4)12-28-22(24)27/h7,10-11,15,17,19-20H,4,8-9,12-13H2,1-3,5-6H3/b11-10-,14-7+/t15-,17-,19+,20+,23+,24+/m0/s1
InChIKey: InChIKey=LWJFULOPSWJZSL-VBKPQQFGSA-N
Formula: C24H32O6S1
Molecular Weight: 448.57428
Exact Mass: 448.191959
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Wang, Y.L., Li, R.P., Guo, M.L., Zhang, G., Zhang, N., Ma, Y.L. Planta Med (2009) 75, 230-5
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Bakkanes; 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) | 70.3 |
| 2 (CH2) | 26.8 |
| 3 (CH2) | 29.5 |
| 4 (CH) | 35.3 |
| 5 (C) | 43.2 |
| 6 (CH2) | 45.6 |
| 7 (C) | 54.9 |
| 8 (C) | 177.8 |
| 9 (CH) | 80.5 |
| 10 (CH) | 51.9 |
| 11 (C) | 147.9 |
| 12 (CH2) | 70.5 |
| 13 (CH2) | 107.9 |
| 14 (CH3) | 15.5 |
| 15 (CH3) | 19.5 |
| 1a (C) | 165.6 |
| 1b (CH) | 112.4 |
| 1c (CH) | 152.1 |
| 1d (CH3) | 19.1 |
| 9a (C) | 166 |
| 9b (C) | 127 |
| 9c (CH) | 140.7 |
| 9d (CH3) | 15.9 |
| 9e (CH3) | 20.3 |
