Spektraris NMR
3-O-Deacetylorthosiphol I
Common Name: 3-O-Deacetylorthosiphol I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H36O9/c1-7-27(5)14-17(31)21-28(6)18(13-19(32)29(21,36)25(27)35)26(3,4)22(33)20(37-15(2)30)23(28)38-24(34)16-11-9-8-10-12-16/h7-12,18-23,32-33,36H,1,13-14H2,2-6H3/t18-,19+,20-,21+,22+,23-,27-,28-,29-/m0/s1
InChIKey: InChIKey=JUOHHHMQFLSSHX-SKLQCFIISA-N
Formula: C29H36O9
Molecular Weight: 528.591853
Exact Mass: 528.235933
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Awale, S., Tezuka, Y., Banskota, A.H., Adnyana, I.K., Kadota, S. Chem Pharm Bull (2003) 51, 268-75
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Isopimaranes; 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) | 75.3 |
| 2 (CH) | 67.4 |
| 3 (CH) | 77.6 |
| 4 (C) | 38.2 |
| 5 (CH) | 33.5 |
| 6 (CH2) | 21 |
| 7 (CH) | 69.1 |
| 8 (C) | 78 |
| 9 (CH) | 51 |
| 10 (C) | 42.7 |
| 11 (C) | 205.8 |
| 12 (CH2) | 47.1 |
| 13 (C) | 49.5 |
| 14 (C) | 211 |
| 15 (CH) | 38.8 |
| 16 (CH2) | 116.2 |
| 17 (CH3) | 25.1 |
| 18 (CH3) | 28.7 |
| 19 (CH3) | 22 |
| 20 (CH3) | 16.3 |
| 1a (C) | 164.2 |
| 1b (C) | 129.9 |
| 1c (CH) | 129.8 |
| 1d (CH) | 128.6 |
| 1e (CH) | 133.1 |
| 1f (CH) | 128.6 |
| 1g (CH) | 129.8 |
| 2a (C) | 170 |
| 2b (CH3) | 23.7 |
