Spektraris NMR
Simaroubins D
Common Name: Simaroubins D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H46O9/c1-17(35)39-25-15-24-30(3,4)42-27(37)16-26(40-18(2)36)34(24,9)23-12-13-32(7)20(10-11-22(32)33(23,25)8)19-14-21(41-29(19)38)28-31(5,6)43-28/h11,14,20-21,23-26,28H,10,12-13,15-16H2,1-9H3/t20-,21?,23-,24-,25+,26-,28?,32-,33-,34+/m0/s1
InChIKey: InChIKey=FOXHMXWSLKJAME-UPLUQIOGSA-N
Formula: C34H46O9
Molecular Weight: 598.72494
Exact Mass: 598.314183
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 : Apotirucallanes; 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) | 71 |
| 2 (CH2) | 34.8 |
| 3 (C) | 170.3 |
| 4 (C) | 85.4 |
| 5 (CH) | 44.2 |
| 6 (CH2) | 26.3 |
| 7 (CH) | 74.3 |
| 8 (C) | 42.6 |
| 9 (CH) | 35.7 |
| 10 (C) | 44.3 |
| 11 (CH2) | 16.2 |
| 12 (CH2) | 32.7 |
| 13 (C) | 47.4 |
| 14 (C) | 158.6 |
| 15 (CH) | 118.5 |
| 16 (CH2) | 34 |
| 17 (CH) | 50.7 |
| 18 (CH3) | 20.9 |
| 19 (CH3) | 15.2 |
| 20 (C) | 136.9 |
| 21 (C) | 173 |
| 22 (CH) | 144 |
| 23 (CH) | 81.3 |
| 24 (CH) | 63 |
| 25 (C) | 57.4 |
| 26 (CH3) | 24.7 |
| 27 (CH3) | 19.5 |
| 28 (CH3) | 34.4 |
| 29 (CH3) | 23.6 |
| 30 (CH3) | 27.4 |
| 1a (C) | 169.8 |
| 1b (CH3) | 21.4 |
| 7a (C) | 169.6 |
| 7b (CH3) | 20.9 |
