Spektraris NMR
Spirocaracolitone H
Common Name: Spirocaracolitone H
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C47H54O10/c1-26-20-35(55-39(50)30-16-12-10-13-17-30)45(8)36(56-40(51)31-18-14-11-15-19-31)24-42(5)25-46(45,57-41(42)52)47(26)27(2)22-44(7)34-21-32(49)37(53-9)28(3)43(34,6)23-33(38(44)47)54-29(4)48/h10-20,27,33-36,38H,21-25H2,1-9H3/t27-,33+,34+,35-,36-,38-,42+,43+,44-,45-,46+,47+/m0/s1
InChIKey: InChIKey=ALAQEDWQAUOEPW-ALKHOJTESA-N
Formula: C47H54O10
Molecular Weight: 778.927437
Exact Mass: 778.371698
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 (CH2) | 37.2 |
| 2 (C) | 194 |
| 3 (C) | 147.6 |
| 4 (C) | 155.3 |
| 5 (C) | 44.2 |
| 6 (CH2) | 45.9 |
| 7 (CH) | 66.9 |
| 8 (CH) | 61.5 |
| 9 (C) | 41.85 |
| 10 (CH) | 55.8 |
| 11 (CH2) | 50.5 |
| 12 (CH) | 39.9 |
| 13 (C) | 57.6 |
| 14 (C) | 136.1 |
| 15 (CH) | 125.8 |
| 16 (CH) | 70.8 |
| 17 (C) | 44.9 |
| 18 (C) | 91.3 |
| 19 (CH2) | 42.3 |
| 20 (C) | 44.9 |
| 21 (CH2) | 39.7 |
| 22 (CH) | 72.9 |
| 23 (CH3) | 11.3 |
| 24 (CH3) | 18.6 |
| 25 (CH3) | 19.4 |
| 26 (CH3) | 17.8 |
| 27 (CH3) | 23.9 |
| 28 (CH3) | 21 |
| 29 (CH3) | 20.4 |
| 30 (C) | 178.4 |
| 3a (CH3) | 59.6 |
| 7a (C) | 171.7 |
| 7b (CH3) | 21.2 |
| 16a (C) | 165.5 |
| 16b (C) | 130 |
| 16c (CH) | 129.6 |
| 16d (CH) | 128.1 |
| 16e (CH) | 133 |
| 16f (CH) | 128.1 |
| 16g (CH) | 129.6 |
| 22a (C) | 164.8 |
| 22b (C) | 129.4 |
| 22c (CH) | 129.2 |
| 22d (CH) | 128.1 |
| 22e (CH) | 132.8 |
| 22f (CH) | 128.1 |
| 22g (CH) | 129.2 |
