Spektraris NMR
Scupolin A
Common Name: Scupolin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H40O9/c1-6-16(2)23(31)36-21-12-24(4,32)25(5,19-8-7-9-26(15-34-26)27(19,21)14-28)20(35-17(3)29)10-18-11-22(30)33-13-18/h11,16,19-21,28,32H,6-10,12-15H2,1-5H3/t16?,19-,20+,21+,24+,25+,26+,27+/m1/s1
InChIKey: InChIKey=AHYJCAKCAVWBQD-ILRVFLRQSA-N
Formula: C27H40O9
Molecular Weight: 508.602144
Exact Mass: 508.267233
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) | 23 |
| 2 (CH2) | 24.8 |
| 3 (CH2) | 32.6 |
| 4 (C) | 65.1 |
| 5 (C) | 46.4 |
| 6 (CH) | 71 |
| 7 (CH2) | 40 |
| 8 (C) | 76.4 |
| 9 (C) | 46.2 |
| 10 (CH) | 43.1 |
| 11 (CH) | 74.3 |
| 12 (CH2) | 33.1 |
| 13 (C) | 168.1 |
| 14 (CH) | 116.5 |
| 15 (C) | 173.9 |
| 16 (CH2) | 73.1 |
| 17 (CH3) | 26.5 |
| 18 (CH2) | 47.5 |
| 19 (CH2) | 61.3 |
| 20 (CH3) | 15.9 |
| 6a (C) | 175.1 |
| 6b (CH) | 41.4 |
| 6c (CH2) | 26.4 |
| 6d (CH3) | 11.4 |
| 6ba (CH3) | 16.5 |
| 11a (C) | 170.7 |
| 11b (CH3) | 20.7 |
