Spektraris NMR
Regeol B
Common Name: Regeol B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H44O5/c1-16-22-17(13-19(31)23(16)32)27(4)10-12-29(6)21-15-26(3,24(33)34)8-7-25(21,2)9-11-28(29,5)20(27)14-18(22)30/h17-21,30-31H,7-15H2,1-6H3,(H,33,34)/t17?,18-,19-,20+,21-,25-,26-,27+,28-,29+/m1/s1
InChIKey: InChIKey=BDJSFPZAYZYESM-YYPLLNRZSA-N
Formula: C29H44O5
Molecular Weight: 472.657759
Exact Mass: 472.318875
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Takaishi, Y., Wariishi, N., Tateishi, H., Kawazoe, K., Nakano, K., Ono, Y., Tokuda, H., Nishino, H., Iwashima, A. Phytochemistry (1997) 45, 969-74
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 (CH2) | 29.5 |
| 2 (CH) | 70.1 |
| 3 (C) | 201 |
| 4 (C) | 128 |
| 5 (C) | 158.7 |
| 6 (CH) | 75.6 |
| 7 (CH2) | 34.4 |
| 8 (CH) | 47.5 |
| 9 (C) | 40.4 |
| 10 (CH) | 49.6 |
| 11 (CH2) | 33.7 |
| 12 (CH2) | 30.1 |
| 13 (C) | 39.6 |
| 14 (C) | 40.7 |
| 15 (CH2) | 29.5 |
| 16 (CH2) | 36.5 |
| 17 (C) | 30.5 |
| 18 (CH) | 44.7 |
| 19 (CH2) | 31 |
| 20 (C) | 39.7 |
| 21 (CH2) | 30.5 |
| 22 (CH2) | 37.4 |
| 23 (CH3) | 12.6 |
| 25 (CH3) | 17.3 |
| 26 (CH3) | 16.6 |
| 27 (CH3) | 17.5 |
| 28 (CH3) | 32.1 |
| 29 (C) | 181 |
| 30 (CH3) | 32.3 |
