Spektraris NMR
Calenduladiol (thurberin, beyeriadiol) diacetate
Common Name: Calenduladiol (thurberin, beyeriadiol) diacetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H54O4/c1-20(2)23-13-16-32(8)28(38-22(4)36)19-34(10)24(29(23)32)11-12-26-31(7)17-15-27(37-21(3)35)30(5,6)25(31)14-18-33(26,34)9/h23-29H,1,11-19H2,2-10H3/t23-,24+,25-,26+,27-,28-,29+,31-,32+,33+,34+/m0/s1
InChIKey: InChIKey=MJZROJNFQNKMMS-OLMWJSBESA-N
Formula: C34H54O4
Molecular Weight: 526.791441
Exact Mass: 526.40221
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Wenkert E., Baddeley G.V., Burfitt I.R., Moreno L.N Org Magn Reson (1978) 11, 337
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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) | 38.3 |
| 2 (CH2) | 23.6 |
| 3 (CH) | 80.6 |
| 4 (C) | 37.6 |
| 5 (CH) | 55.2 |
| 6 (CH2) | 18 |
| 7 (CH2) | 34.1 |
| 8 (C) | 40.9 |
| 9 (CH) | 49.7 |
| 10 (C) | 36.9 |
| 11 (CH2) | 20.7 |
| 12 (CH2) | 24.5 |
| 13 (CH) | 37.2 |
| 14 (C) | 44 |
| 15 (CH2) | 33.4 |
| 16 (CH) | 78.8 |
| 17 (C) | 47.2 |
| 18 (CH) | 47.6 |
| 19 (CH) | 47.4 |
| 20 (C) | 149.4 |
| 21 (CH2) | 29.6 |
| 22 (CH2) | 37.5 |
| 23 (CH3) | 27.8 |
| 24 (CH3) | 16.4 |
| 25 (CH3) | 16.1 |
| 26 (CH3) | 15.9 |
| 27 (CH3) | 15.8 |
| 28 (CH3) | 12.7 |
| 29 (CH2) | 109.8 |
| 30 (CH3) | 19.1 |
| 3a (C) | 170.4 |
| 3b (CH3) | 21 |
| 16a (C) | 170.4 |
| 16b (CH3) | 21 |
