Spektraris NMR
Abietospiran
Common Name: Abietospiran
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H48O4/c1-19-16-30(34-24(19)32)17-20(2)31(35-30)15-12-26(5)22-9-8-21-25(3,4)23(33-7)10-11-28(21)18-29(22,28)14-13-27(26,31)6/h19-23H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,26+,27+,28-,29+,30+,31+/m1/s1
InChIKey: InChIKey=ABPDEYSUVLXYCB-MXLLYHKGSA-N
Formula: C31H48O4
Molecular Weight: 484.711589
Exact Mass: 484.35526
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - O'Neill, J.A., Gallagher, O.P., Devine, K.J., Jones, P.W., Maguire, A.R. J Nat Prod (2005) 68, 125-8
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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) | 25.6 |
| 2 (CH2) | 25.4 |
| 3 (CH) | 86.8 |
| 4 (C) | 39.8 |
| 5 (CH) | 41.8 |
| 6 (CH2) | 21.3 |
| 7 (CH2) | 23.5 |
| 8 (CH) | 49.1 |
| 9 (C) | 20 |
| 10 (C) | 26.7 |
| 11 (CH2) | 25.9 |
| 12 (CH2) | 27.9 |
| 13 (C) | 49.3 |
| 14 (C) | 49.7 |
| 15 (CH2) | 29.7 |
| 16 (CH2) | 36.1 |
| 17 (C) | 99.8 |
| 18 (CH3) | 21.5 |
| 19 (CH2) | 30 |
| 20 (CH) | 43.2 |
| 21 (CH3) | 18.3 |
| 22 (CH2) | 45.1 |
| 23 (C) | 113.4 |
| 24 (CH2) | 36.8 |
| 25 (CH) | 35.6 |
| 26 (C) | 179.2 |
| 27 (CH3) | 14.9 |
| 28 (CH3) | 20.7 |
| 29 (CH3) | 26 |
| 30 (CH3) | 21.1 |
| 3a (CH3) | 57.3 |
