Spektraris NMR
Common Name:
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H52O12/c1-10-20(3)31(40)47-29-22(5)34(9,14-12-26(18-43-24(7)38)13-15-42-23(6)37)28-16-27-17-35(19-44-35)36(28,30(29)45-25(8)39)33(46-27)48-32(41)21(4)11-2/h10-11,22,26-30,33H,12-19H2,1-9H3/b20-10+,21-11+/t22-,26+,27-,28-,29-,30+,33?,34+,35+,36+/m1/s1
InChIKey: InChIKey=PDYGGZYODAXMOX-XWBLQRPTSA-N
Formula: C36H52O12
Molecular Weight: 676.792271
Exact Mass: 676.345877
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Rodriguez, B., DelaTorre, M.C., GomezSerranillos, P. Phytochemistry (1996) 41, 247-53
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) | 30.6 |
| 2 (CH) | 66.9 |
| 3 (CH2) | 36.9 |
| 4 (C) | 60.7 |
| 5 (C) | 42.1 |
| 6 (CH) | 72.5 |
| 7 (CH) | 70.1 |
| 8 (CH) | 40.5 |
| 9 (C) | 39.8 |
| 10 (CH) | 40.5 |
| 11 (CH2) | 34.6 |
| 12 (CH2) | 24.1 |
| 13 (CH) | 34.9 |
| 14 (CH2) | 26.7 |
| 15 (CH2) | 66.3 |
| 16 (CH2) | 62.2 |
| 17 (CH3) | 10.6 |
| 18 (CH2) | 49.9 |
| 19 (CH) | 91.8 |
| 20 (CH3) | 18.2 |
| 6a (C) | 169.6 |
| 6b (CH3) | 20.9 |
| 7a (C) | 167.1 |
| 7b (C) | 128.9 |
| 7c (CH) | 138.3 |
| 7d (CH3) | 14.4 |
| 7ba (CH3) | 11.9 |
| 14a (C) | 170.9 |
| 14b (CH3) | 20.6 |
| 15a (C) | 170.9 |
| 15b (CH3) | 20.9 |
| 19a (C) | 165.8 |
| 19b (C) | 128 |
| 19c (CH) | 137.9 |
| 19d (CH3) | 14.4 |
| 19ba (CH3) | 12 |
