Spektraris NMR
Regelin
Common Name: Regelin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H48O4/c1-18-19(26(34)35-8)17-24(33)29(5)15-16-30(6)20(25(18)29)9-10-22-28(4)13-12-23(32)27(2,3)21(28)11-14-31(22,30)7/h9,18-19,21-22,24-25,33H,10-17H2,1-8H3/t18-,19+,21-,22+,24-,25-,28-,29-,30+,31+/m0/s1
InChIKey: InChIKey=YQPSLCRGQUNTRC-UXOWTMDMSA-N
Formula: C31H48O4
Molecular Weight: 484.711589
Exact Mass: 484.35526
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Pang G.M., Zhao C.J., Hori H., Inayama S. Pharmaceutica Sinica (1989) 24, 75
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 39.5 |
| 2 (CH2) | 34.2 |
| 3 (C) | 217.5 |
| 4 (C) | 47.4 |
| 5 (CH) | 55.2 |
| 6 (CH2) | 19.6 |
| 7 (CH2) | 32.3 |
| 8 (C) | 40.1 |
| 9 (CH) | 46.8 |
| 10 (C) | 36.6 |
| 11 (CH2) | 23.6 |
| 12 (CH) | 125.5 |
| 13 (C) | 138.2 |
| 14 (C) | 42.8 |
| 15 (CH2) | 25.9 |
| 16 (CH2) | 20.7 |
| 17 (C) | 39 |
| 18 (CH) | 57.8 |
| 19 (CH) | 34.3 |
| 20 (CH) | 49.8 |
| 21 (CH2) | 33.1 |
| 22 (CH) | 78.2 |
| 23 (CH3) | 26.6 |
| 24 (CH3) | 21.5 |
| 25 (CH3) | 15.4 |
| 26 (CH3) | 16.7 |
| 27 (CH3) | 23.4 |
| 28 (CH3) | 24.4 |
| 29 (CH3) | 18.3 |
| 30 (C) | 175.7 |
| 30a (CH3) | 51.5 |
