Spektraris NMR
Spirocaracolitone L
Common Name: Spirocaracolitone L
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C41H50O9/c1-22-17-31(49-34(45)27-13-11-10-12-14-27)39(9)32(48-26(5)43)20-36(6)21-40(39,50-35(36)46)41(22)23(2)18-38(8)30-16-15-28(44)24(3)37(30,7)19-29(33(38)41)47-25(4)42/h10-17,23-24,29-33H,18-21H2,1-9H3/t23-,24-,29+,30+,31-,32-,33-,36+,37+,38-,39-,40+,41+/m0/s1
InChIKey: InChIKey=XNUBOFLDNYISQG-HCHHIAHZSA-N
Formula: C41H50O9
Molecular Weight: 686.831854
Exact Mass: 686.345483
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Asim, M., Hussien, H., Arnason, J.T., Poveda, L., Durst, T. J Nat Prod (2007) 70, 1228-32
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Miscellanea; 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) | 130.6 |
| 2 (CH) | 147.9 |
| 3 (C) | 200.7 |
| 4 (CH) | 57.9 |
| 5 (C) | 44.6 |
| 6 (CH2) | 47.6 |
| 7 (CH) | 66.9 |
| 8 (CH) | 62.6 |
| 9 (C) | 40.6 |
| 10 (CH) | 61 |
| 11 (CH2) | 50.4 |
| 12 (CH) | 39.6 |
| 13 (C) | 57.3 |
| 14 (C) | 136 |
| 15 (CH) | 125.9 |
| 16 (CH) | 70.2 |
| 17 (C) | 45.2 |
| 18 (C) | 91.2 |
| 19 (CH2) | 42.4 |
| 20 (C) | 44 |
| 21 (CH2) | 39.8 |
| 22 (CH) | 72.6 |
| 23 (CH3) | 7.3 |
| 24 (CH3) | 16 |
| 25 (CH3) | 18.3 |
| 26 (CH3) | 17.9 |
| 27 (CH3) | 23.7 |
| 28 (CH3) | 20.7 |
| 29 (CH3) | 20.6 |
| 30 (C) | 178.4 |
| 7a (C) | 170.1 |
| 7b (CH3) | 21.8 |
| 16a (C) | 165.1 |
| 16b (C) | 129.3 |
| 16c (CH) | 129.7 |
| 16d (CH) | 128.3 |
| 16e (CH) | 133.3 |
| 16f (CH) | 128.3 |
| 16g (CH) | 129.7 |
| 22a (C) | 171.6 |
| 22b (CH3) | 21 |
