Spektraris NMR
Spirocaracolitone I
Common Name: Spirocaracolitone I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C46H56O14/c1-22-18-33(59-39(52)29-16-14-13-15-17-29)44(11)38(58-28(7)50)37(57-27(6)49)42(9)21-45(44,60-40(42)53)46(22)24(3)36(56-26(5)48)43(10)32-19-30(51)34(54-12)23(2)41(32,8)20-31(35(43)46)55-25(4)47/h13-18,24,31-33,35-38H,19-21H2,1-12H3/t24-,31+,32+,33-,35-,36-,37+,38-,41+,42-,43-,44-,45+,46+/m0/s1
InChIKey: InChIKey=IKGIBJMOMXWXQL-NHTRPCEWSA-N
Formula: C46H56O14
Molecular Weight: 832.930202
Exact Mass: 832.367007
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) | 36.3 |
| 2 (C) | 192.6 |
| 3 (C) | 147.6 |
| 4 (C) | 153.9 |
| 5 (C) | 44.1 |
| 6 (CH2) | 45.7 |
| 7 (CH) | 66 |
| 8 (CH) | 55 |
| 9 (C) | 41.6 |
| 10 (CH) | 56.1 |
| 11 (CH) | 82.7 |
| 12 (CH) | 43.8 |
| 13 (C) | 54.6 |
| 14 (C) | 135.4 |
| 15 (CH) | 126.5 |
| 16 (CH) | 69 |
| 17 (C) | 45.6 |
| 18 (C) | 89.8 |
| 19 (CH2) | 43.4 |
| 20 (C) | 46.8 |
| 21 (CH) | 72 |
| 22 (CH) | 72.6 |
| 23 (CH3) | 11.2 |
| 24 (CH3) | 18.1 |
| 25 (CH3) | 20.3 |
| 26 (CH3) | 13.8 |
| 27 (CH3) | 23.8 |
| 28 (CH3) | 16.4 |
| 29 (CH3) | 20.8 |
| 30 (C) | 175.7 |
| 3a (CH3) | 59.6 |
| 7a (C) | 169.9 |
| 7b (CH3) | 20.4 |
| 11a (C) | 170.2 |
| 11b (CH3) | 21.1 |
| 16a (C) | 165.9 |
| 16b (C) | 129.2 |
| 16c (CH) | 129.7 |
| 16d (CH) | 128.6 |
| 16e (CH) | 133.7 |
| 16f (CH) | 128.6 |
| 16g (CH) | 129.7 |
| 21a (C) | 170.6 |
| 21b (CH3) | 21.9 |
| 22a (C) | 171.5 |
| 22b (CH3) | 22.6 |
