Spektraris NMR
Gentinone A
Common Name: Gentinone A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H52O7/c1-10-18(2)29(38)41-22-17-34(8)20(19-15-21(40-30(19)39)28-32(5,6)42-28)11-12-23(34)35(9)26(37)16-24-31(3,4)25(36)13-14-33(24,7)27(22)35/h12-14,18-22,24,26-28,30,37,39H,10-11,15-17H2,1-9H3/t18?,19-,20-,21+,22+,24-,26+,27+,28-,30-,33-,34-,35+/m0/s1
InChIKey: InChIKey=VPPVRNMDBMDMAR-SFGZMBCASA-N
Formula: C35H52O7
Molecular Weight: 584.78451
Exact Mass: 584.371304
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Omobuwajo O, Martín MT, Perromat G, Sevenet T, Païs M J Nat Prod (1996) 59, 614
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Apotirucallanes; 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 (CH) | 156.6 |
| 2 (CH) | 124 |
| 3 (C) | 204.7 |
| 4 (C) | 44.8 |
| 5 (CH) | 44.4 |
| 6 (CH2) | 24.4 |
| 7 (CH) | 71.6 |
| 8 (C) | 44.6 |
| 9 (CH) | 43.8 |
| 10 (C) | 41.2 |
| 11 (CH) | 70.07 |
| 12 (CH2) | 42.9 |
| 13 (C) | 46 |
| 14 (C) | 161.3 |
| 15 (CH) | 120.4 |
| 16 (CH2) | 35.3 |
| 17 (CH) | 52.9 |
| 18 (CH3) | 20.3 |
| 19 (CH3) | 20.5 |
| 20 (CH) | 45.6 |
| 21 (CH) | 97.6 |
| 22 (CH2) | 31.8 |
| 23 (CH) | 78 |
| 24 (CH) | 68 |
| 25 (C) | 58.3 |
| 26 (CH3) | 25.3 |
| 27 (CH3) | 19.6 |
| 28 (CH3) | 26.4 |
| 29 (CH3) | 21.9 |
| 30 (CH3) | 30.4 |
| 11a (C) | 176.6 |
| 11b (CH) | 42.5 |
| 11c (CH2) | 26.8 |
| 11d (CH3) | 12.4 |
| 11ab (CH3) | 17.1 |
