Spektraris NMR
(9ξ,13ξ,17ξ)-4,4,8,14-Tetramethyl-20,24-epoxy-18-norchol-1-ene-3,24-dione
Common Name: (9ξ,13ξ,17ξ)-4,4,8,14-Tetramethyl-20,24-epoxy-18-norchol-1-ene-3,24-dione
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H40O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h11,13,17-20H,7-10,12,14-16H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27+/m1/s1
InChIKey: InChIKey=WYBNDXYXXYAQPY-QPBHWVAKSA-N
Formula: C27H40O3
Molecular Weight: 412.605714
Exact Mass: 412.297745
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Nagaya, H., Tobita, Y., Nagae, T., Itokawa, H., Takeya, K., Halim, A.F., AbdelHalim, O.B. Phytochemistry (1997) 44, 1115-9
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Dammaranes; 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) | 159.6 |
| 2 (CH) | 115.2 |
| 3 (C) | 205.3 |
| 4 (C) | 44.7 |
| 5 (CH) | 49.2 |
| 6 (CH2) | 19 |
| 7 (CH2) | 34.6 |
| 8 (C) | 41.2 |
| 9 (CH) | 53.9 |
| 10 (C) | 39.5 |
| 11 (CH2) | 21.4 |
| 12 (CH2) | 25 |
| 13 (CH) | 44.7 |
| 14 (C) | 50.3 |
| 15 (CH2) | 31 |
| 16 (CH2) | 26.7 |
| 17 (CH) | 43.3 |
| 18 (CH3) | 15.8 |
| 19 (CH3) | 16.1 |
| 20 (C) | 89.9 |
| 21 (CH3) | 25.4 |
| 22 (CH2) | 29.1 |
| 23 (CH2) | 31 |
| 24 (C) | 176.6 |
| 28 (CH3) | 27.8 |
| 29 (CH3) | 21.6 |
| 30 (CH3) | 19.2 |
