Spektraris NMR
Simaroubin A
Common Name: Simaroubin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H40O5/c1-25(2)21-14-22(31)28(6)20(27(21,5)10-9-23(32)34-25)8-11-29-16-30(28,29)12-7-18(29)17-13-19(33-15-17)24-26(3,4)35-24/h9-10,15,18-21,24H,7-8,11-14,16H2,1-6H3/t18-,19?,20+,21-,24?,27+,28-,29+,30+/m0/s1
InChIKey: InChIKey=WRDPMAXDUGMBAE-PCJLCNEBSA-N
Formula: C30H40O5
Molecular Weight: 480.636732
Exact Mass: 480.287574
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Grosvenor, S.N., Mascoll, K., McLean, S., Reynolds, W.F., Tinto, W.F. J Nat Prod (2006) 69, 1315-8
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloapotirucallanes; 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) | 157.3 |
| 2 (CH) | 122 |
| 3 (C) | 167.3 |
| 4 (C) | 84.2 |
| 5 (CH) | 55.9 |
| 6 (CH2) | 39.1 |
| 7 (C) | 212.4 |
| 8 (C) | 49.8 |
| 9 (CH) | 48.9 |
| 10 (C) | 43.1 |
| 11 (CH2) | 19.9 |
| 12 (CH2) | 28.2 |
| 13 (C) | 29.2 |
| 14 (C) | 34 |
| 15 (CH2) | 28 |
| 16 (CH2) | 26.9 |
| 17 (CH) | 44.2 |
| 18 (CH2) | 15.5 |
| 19 (CH3) | 15.7 |
| 20 (C) | 139.4 |
| 21 (CH) | 114.5 |
| 22 (CH2) | 33.7 |
| 23 (CH) | 81 |
| 24 (CH) | 65.7 |
| 25 (C) | 57.4 |
| 26 (CH3) | 19.4 |
| 27 (CH3) | 24.9 |
| 28 (CH3) | 32.1 |
| 29 (CH3) | 26.8 |
| 30 (CH3) | 19.5 |
