Spektraris NMR
CHEMBL455868
Common Name: CHEMBL455868
Synonyms: CHEMBL455868
CAS Registry Number:
InChI: InChI=1S/C28H46O6/c1-9-27(7,34-25-23(31)22(30)24(18(3)32-25)33-19(4)29)16-13-20-17(2)11-12-21-26(5,6)14-10-15-28(20,21)8/h9,11,18,20-25,30-31H,1,10,12-16H2,2-8H3/t18-,20-,21-,22+,23+,24+,25-,27-,28+/m0/s1
InChIKey: InChIKey=MOOCYTZVPSLJPZ-QQYBNUSVSA-N
Formula: C28H46O6
Molecular Weight: 478.662309
Exact Mass: 478.329439
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Choi, S.Z., Kwon, H.C., Choi, S.U., Lee, K.R. J Nat Prod (2002) 65, 1102-6
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Labdanes; 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) | 39.2 |
| 2 (CH2) | 18.8 |
| 3 (CH2) | 42.3 |
| 4 (C) | 32.9 |
| 5 (CH) | 50.2 |
| 6 (CH2) | 23.8 |
| 7 (CH) | 122.2 |
| 8 (C) | 135.2 |
| 9 (CH) | 55.2 |
| 10 (C) | 37 |
| 11 (CH2) | 21 |
| 12 (CH2) | 44.5 |
| 13 (C) | 80.2 |
| 14 (CH) | 141.7 |
| 15 (CH2) | 116 |
| 16 (CH3) | 21.9 |
| 17 (CH3) | 22.1 |
| 18 (CH3) | 33.1 |
| 19 (CH3) | 21.8 |
| 20 (CH3) | 13.6 |
| 1' (CH) | 94.4 |
| 2' (CH) | 72.1 |
| 3' (CH) | 70.4 |
| 4' (CH) | 75.9 |
| 5' (CH) | 65.4 |
| 6' (CH3) | 17.4 |
| 4'a (C) | 172 |
| 4'b (CH3) | 20.9 |
