Spektraris NMR
Regelone A
Common Name: Regelone A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O5/c1-16-14-21-26(4,24(32)23(16)31)11-13-27(5)20-9-8-18(17(2)29)19(15-22(30)33-7)25(20,3)10-12-28(21,27)6/h8-9,15-16,21,24,32H,10-14H2,1-7H3/b19-15+/t16-,21-,24-,25+,26-,27-,28+/m1/s1
InChIKey: InChIKey=AXTDWQFUQQFNPB-HPSZYYLOSA-N
Formula: C28H38O5
Molecular Weight: 454.599378
Exact Mass: 454.271924
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Takaishi, Y., Miyagi, K., Kawazoe, K., Nakano, K., Li, K.H., Duan, H.Q. Phytochemistry (1997) 45, 975-8
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Celastranes; 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) | 115.4 |
| 2 (C) | 167.6 |
| 4 (C) | 197.8 |
| 5 (C) | 133.7 |
| 6 (CH) | 132.1 |
| 7 (CH) | 116.4 |
| 8 (C) | 162.4 |
| 9 (C) | 40.6 |
| 10 (C) | 157.9 |
| 11 (CH2) | 32.3 |
| 12 (CH2) | 29.6 |
| 13 (C) | 39 |
| 14 (C) | 44.7 |
| 15 (CH2) | 28.1 |
| 16 (CH2) | 29.6 |
| 17 (C) | 45 |
| 18 (CH) | 44.9 |
| 19 (CH2) | 32.3 |
| 20 (CH) | 40.8 |
| 21 (C) | 213.1 |
| 22 (CH) | 76.5 |
| 23 (CH3) | 26.6 |
| 25 (CH3) | 30 |
| 26 (CH3) | 21.3 |
| 27 (CH3) | 22.6 |
| 28 (CH3) | 25 |
| 30 (CH3) | 14.8 |
| 2a (CH3) | 51.5 |
