Spektraris NMR
Caseamembrol B
Common Name: Caseamembrol B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H42O9/c1-9-15(3)22(32)14-28(8)17(5)11-24(33)29-21(26(35-18(6)30)38-27(29)36-19(7)31)12-20(13-23(28)29)37-25(34)16(4)10-2/h9,12,16-17,20,22-24,26-27,32-33H,1,3,10-11,13-14H2,2,4-8H3/t16?,17-,20-,22-,23+,24+,26+,27-,28-,29-/m0/s1
InChIKey: InChIKey=FVXRSGIAXHNGNZ-DHKDGQATSA-N
Formula: C29H42O9
Molecular Weight: 534.639497
Exact Mass: 534.282883
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Shen, Y.C., Wang, L.T., Wang, C.H., Khalil, A.T., Guh, J.H. Chem Pharm Bull (2004) 52, 108-10
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) | 26.2 |
| 2 (CH) | 70.4 |
| 3 (CH) | 124 |
| 4 (C) | 143.9 |
| 5 (C) | 53.7 |
| 6 (CH) | 74.6 |
| 7 (CH2) | 37.3 |
| 8 (CH) | 36.8 |
| 9 (C) | 39.1 |
| 10 (CH) | 46.6 |
| 11 (CH2) | 37.1 |
| 12 (CH) | 82.5 |
| 13 (C) | 145.8 |
| 14 (CH) | 135.3 |
| 15 (CH2) | 115.8 |
| 16 (CH2) | 116.9 |
| 17 (CH3) | 15.8 |
| 18 (CH) | 95.1 |
| 19 (CH) | 97.5 |
| 20 (CH3) | 23.8 |
| 2a (C) | 176.5 |
| 2b (CH) | 41.1 |
| 2c (CH2) | 26.7 |
| 2d (CH3) | 11.7 |
| 2ba (CH3) | 16.5 |
| 18a (C) | 170.2 |
| 18b (CH3) | 21.2 |
| 19a (C) | 169.8 |
| 19b (CH3) | 21.7 |
