Spektraris NMR
(3β,5ξ,6β,9ξ,13ξ,16β,18ξ)-Lup-20(29)-ene-3,6,16-triol
Common Name: (3β,5ξ,6β,9ξ,13ξ,16β,18ξ)-Lup-20(29)-ene-3,6,16-triol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H50O3/c1-17(2)18-11-13-28(6)23(33)16-29(7)19(24(18)28)9-10-21-27(5)14-12-22(32)26(3,4)25(27)20(31)15-30(21,29)8/h18-25,31-33H,1,9-16H2,2-8H3/t18-,19+,20+,21+,22-,23-,24+,25-,27+,28+,29+,30+/m0/s1
InChIKey: InChIKey=IFIRKWSYYGKSNK-VXFPLEGMSA-N
Formula: C30H50O3
Molecular Weight: 458.717329
Exact Mass: 458.375995
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Facundo V.A., Andrade C.H.S., Silveira E.R.B.F.R., Hufford C. D. Phytochemistry (1993) 32, 411
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) | 41.5 |
| 2 (CH2) | 28.9 |
| 3 (CH) | 78.7 |
| 4 (C) | 40.6 |
| 5 (CH) | 56.7 |
| 6 (CH) | 67.8 |
| 7 (CH2) | 42.6 |
| 8 (C) | 40.7 |
| 9 (CH) | 51.4 |
| 10 (C) | 37.3 |
| 11 (CH2) | 21.6 |
| 12 (CH2) | 25.7 |
| 13 (CH) | 37.1 |
| 14 (C) | 44.5 |
| 15 (CH2) | 37.7 |
| 16 (CH) | 76.3 |
| 17 (C) | 49.4 |
| 18 (CH) | 48.4 |
| 19 (CH) | 48.3 |
| 20 (C) | 150.9 |
| 21 (CH2) | 30.5 |
| 22 (CH2) | 38.5 |
| 23 (CH3) | 27.9 |
| 24 (CH3) | 17.3 |
| 25 (CH3) | 17.9 |
| 26 (CH3) | 16.8 |
| 27 (CH3) | 16.7 |
| 28 (CH3) | 120 |
| 29 (CH2) | 109.9 |
| 30 (CH3) | 19.4 |
