Spektraris NMR
Spirocaracolitone K
Common Name: Spirocaracolitone K
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C51H58O14/c1-27-21-38(63-43(56)33-17-13-11-14-18-33)48(9)39(64-44(57)34-19-15-12-16-20-34)24-46(7)25-50(48,65-45(46)58)51(27)29(3)42(62-32(6)54)49(26-60-30(4)52)37-22-35(55)40(59-10)28(2)47(37,8)23-36(41(49)51)61-31(5)53/h11-21,29,36-39,41-42H,22-26H2,1-10H3/t29-,36+,37+,38-,39-,41-,42-,46+,47+,48-,49-,50+,51+/m0/s1
InChIKey: InChIKey=BTUHHAQSMFJQRD-USXMSJDQSA-N
Formula: C51H58O14
Molecular Weight: 894.999763
Exact Mass: 894.382657
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) | 39.2 |
| 2 (C) | 193.3 |
| 3 (C) | 147.6 |
| 4 (C) | 153.8 |
| 5 (C) | 41.8 |
| 6 (CH2) | 46.1 |
| 7 (CH) | 65.2 |
| 8 (CH) | 56.4 |
| 9 (C) | 44.7 |
| 10 (CH) | 55.9 |
| 11 (CH) | 82.2 |
| 12 (CH) | 45 |
| 13 (C) | 54.6 |
| 14 (C) | 134.3 |
| 15 (CH) | 127.7 |
| 16 (CH) | 69.9 |
| 17 (C) | 47.7 |
| 18 (C) | 90.4 |
| 19 (CH2) | 39.7 |
| 20 (C) | 40.8 |
| 21 (CH2) | 43.4 |
| 22 (CH) | 72.5 |
| 23 (CH3) | 11.5 |
| 24 (CH3) | 18.3 |
| 25 (CH2) | 64.8 |
| 26 (CH3) | 13.7 |
| 27 (CH3) | 23.6 |
| 28 (CH3) | 20.5 |
| 29 (CH3) | 20.9 |
| 30 (C) | 177.9 |
| 3a (CH3) | 59.7 |
| 7a (C) | 170.1 |
| 7b (CH3) | 20.3 |
| 11a (C) | 170.2 |
| 11b (CH3) | 20.5 |
| 16a (C) | 165.7 |
| 16b (C) | 129.2 |
| 16c (CH) | 129.7 |
| 16d (CH) | 128.6 |
| 16e (CH) | 133.8 |
| 16f (CH) | 128.6 |
| 16g (CH) | 129.7 |
| 22a (C) | 165 |
| 22b (C) | 129 |
| 22c (CH) | 129.7 |
| 22d (CH) | 128.3 |
| 22e (CH) | 133.4 |
| 22f (CH) | 128.3 |
| 22g (CH) | 129.7 |
| 25a (C) | 171.4 |
| 25b (CH3) | 20.8 |
