Spektraris NMR
Scupolin I
Common Name: Scupolin I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C24H36O8/c1-12-6-18(29-13(2)25)24-16(9-15(30-21(24)27-5)10-23(24)11-28-23)22(12,3)17-7-14-8-19(26-4)32-20(14)31-17/h12,14-21H,6-11H2,1-5H3/t12-,14+,15-,16-,17+,18+,19-,20-,21+,22+,23+,24+/m1/s1
InChIKey: InChIKey=JABSDRHNLBFGDC-QWKXYRIXSA-N
Formula: C24H36O8
Molecular Weight: 452.538768
Exact Mass: 452.241018
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - de la Torre, M.C., Rodriguez, B., Bruno, M., Vassallo, N., Bondi, M.L., Piozzi, F., Servettaz, O. J Nat Prod (1997) 60, 1229-35
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Clerodanes; 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) | 28.9 |
| 2 (CH) | 66.7 |
| 3 (CH2) | 37 |
| 4 (C) | 60.7 |
| 5 (C) | 42.7 |
| 6 (CH) | 68.3 |
| 7 (CH2) | 33.6 |
| 8 (CH) | 35.4 |
| 9 (C) | 41 |
| 10 (CH) | 41.1 |
| 11 (CH) | 84.2 |
| 12 (CH2) | 33.5 |
| 13 (CH) | 40.2 |
| 14 (CH2) | 39.6 |
| 15 (CH) | 104.7 |
| 16 (CH) | 109.7 |
| 17 (CH3) | 16.7 |
| 18 (CH2) | 49.8 |
| 19 (CH) | 100.3 |
| 20 (CH3) | 13.9 |
| 6a (C) | 170.4 |
| 6b (CH3) | 21.2 |
| 15a (CH3) | 54.5 |
| 19a (CH3) | 55.2 |
