Spektraris NMR
Lupenetriol (heliantriol-B2)
Common Name: Lupenetriol (heliantriol-B2)
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H56O6/c1-21(2)25-13-18-36(20-40-22(3)37)30(42-24(5)39)19-35(10)26(31(25)36)11-12-28-33(8)16-15-29(41-23(4)38)32(6,7)27(33)14-17-34(28,35)9/h25-31H,1,11-20H2,2-10H3/t25-,26+,27-,28+,29-,30-,31+,33-,34+,35+,36-/m0/s1
InChIKey: InChIKey=BNOWUVWGLPRUHC-DLXXJLTFSA-N
Formula: C36H56O6
Molecular Weight: 584.827604
Exact Mass: 584.40769
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) | 38.1 |
| 2 (CH2) | 23.4 |
| 3 (CH) | 80.3 |
| 4 (C) | 37.4 |
| 5 (CH) | 55 |
| 6 (CH2) | 17.8 |
| 7 (CH2) | 33.8 |
| 8 (C) | 40.7 |
| 9 (CH) | 49.4 |
| 10 (C) | 36.7 |
| 11 (CH2) | 20.4 |
| 12 (CH2) | 24.5 |
| 13 (CH) | 36.5 |
| 14 (C) | 43.9 |
| 15 (CH2) | 33.6 |
| 16 (CH) | 77.9 |
| 17 (C) | 50.1 |
| 18 (CH) | 48.1 |
| 19 (CH) | 47.1 |
| 20 (C) | 148.6 |
| 21 (CH2) | 29.8 |
| 22 (CH2) | 32.7 |
| 23 (CH3) | 27.6 |
| 24 (CH3) | 16.2 |
| 25 (CH3) | 15.9 |
| 26 (CH3) | 15.9 |
| 27 (CH3) | 15.5 |
| 28 (CH2) | 61.1 |
| 29 (CH2) | 110 |
| 30 (CH3) | 19 |
| 3a (C) | 170.4 |
| 3b (CH3) | 21 |
| 16a (C) | 170.4 |
| 16b (CH3) | 21 |
| 28a (C) | 170.4 |
| 28b (CH3) | 21 |
