Spektraris NMR
3-Hydroxy-3,4-seco-4,20,23,29-tetradehydrolupane
Common Name: 3-Hydroxy-3,4-seco-4,20,23,29-tetradehydrolupane
Synonyms: 3-Hydroxy-3,4-seco-4,20,23,29-tetradehydrolupane
CAS Registry Number:
InChI: InChI=1S/C30H50O/c1-20(2)22-12-15-27(5)17-18-29(7)24(26(22)27)10-11-25-28(6,14-9-19-31)23(21(3)4)13-16-30(25,29)8/h22-26,31H,1,3,9-19H2,2,4-8H3/t22-,23-,24+,25+,26+,27+,28-,29+,30+/m0/s1
InChIKey: InChIKey=HKLJZPMEKAIBDJ-NTSWJMCSSA-N
Formula: C30H50O1
Molecular Weight: 426.71852
Exact Mass: 426.386166
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Dallavalle, S., Jayasinghe, L., Kumarihamy, B.M.M., Merlini, L., Musso, L., Scaglioni, L. J Nat Prod (2004) 67, 911-3
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) | 35.2 |
| 2 (CH2) | 25.2 |
| 3 (CH2) | 63.7 |
| 4 (C) | 148.3 |
| 5 (CH) | 50.4 |
| 6 (CH2) | 24.7 |
| 7 (CH2) | 32.8 |
| 8 (C) | 40.6 |
| 9 (CH) | 40.7 |
| 10 (C) | 39.1 |
| 11 (CH2) | 21.5 |
| 12 (CH2) | 29.7 |
| 13 (CH) | 38.2 |
| 14 (C) | 43.2 |
| 15 (CH2) | 27.5 |
| 16 (CH2) | 35.5 |
| 17 (C) | 43 |
| 18 (CH) | 48.2 |
| 19 (CH) | 48 |
| 20 (C) | 151 |
| 21 (CH2) | 29.8 |
| 22 (CH2) | 40 |
| 23 (CH2) | 112.8 |
| 24 (CH3) | 23.1 |
| 25 (CH3) | 20.5 |
| 26 (CH3) | 16 |
| 27 (CH3) | 14.5 |
| 28 (CH3) | 18 |
| 29 (CH2) | 109.4 |
| 30 (CH3) | 19.3 |
