Spektraris NMR
Scupolin J
Common Name: Scupolin J
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C26H36O9/c1-12(2)21(29)35-23-26-17(10-16(33-23)20(28)25(26)11-31-25)24(5,13(3)8-19(26)32-14(4)27)18-9-15-6-7-30-22(15)34-18/h6-7,12-13,15-20,22-23,28H,8-11H2,1-5H3/t13-,15-,16+,17-,18+,19+,20+,22+,23?,24+,25-,26+/m1/s1
InChIKey: InChIKey=OOIMZXQJSUZQQN-FXMIMNKWSA-N
Formula: C26H36O9
Molecular Weight: 492.559645
Exact Mass: 492.235933
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Bruno, M., Bondi, M.L., Rosselli, S., Piozzi, F., Servettaz, O. J Nat Prod (2000) 63, 1032-4
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) | 22.7 |
| 2 (CH) | 70.2 |
| 3 (CH) | 71 |
| 4 (C) | 65.7 |
| 5 (C) | 42.4 |
| 6 (CH) | 68.3 |
| 7 (CH2) | 33.3 |
| 8 (CH) | 35.9 |
| 9 (C) | 40.8 |
| 10 (CH) | 41.3 |
| 11 (CH) | 85.8 |
| 12 (CH2) | 32.2 |
| 13 (CH) | 45.7 |
| 14 (CH) | 102 |
| 15 (CH) | 146.7 |
| 16 (CH) | 108.1 |
| 17 (CH3) | 16.4 |
| 18 (CH2) | 44 |
| 19 (CH) | 91.1 |
| 20 (CH3) | 14.5 |
| 6a (C) | 169.9 |
| 6b (CH3) | 21.3 |
| 19a (C) | 175.3 |
| 19b (CH) | 34.2 |
| 19c (CH3) | 18.3 |
| 19ba (CH3) | 19 |
