Spektraris NMR
(12β,13ξ,17ξ)-4,4,8,14-Tetramethyl-3,24-dioxo-20,24-epoxy-18-norchola-1,22-dien-12-yl acetate
Common Name: (12β,13ξ,17ξ)-4,4,8,14-Tetramethyl-3,24-dioxo-20,24-epoxy-18-norchola-1,22-dien-12-yl acetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H40O5/c1-17(30)33-19-16-21-26(4)12-10-22(31)25(2,3)20(26)9-14-27(21,5)28(6)13-8-18(24(19)28)29(7)15-11-23(32)34-29/h10-12,15,18-21,24H,8-9,13-14,16H2,1-7H3/t18-,19+,20-,21+,24-,26-,27+,28+,29-/m0/s1
InChIKey: InChIKey=HHADFXKLJQYGKX-RPCXDPJASA-N
Formula: C29H40O5
Molecular Weight: 468.625996
Exact Mass: 468.287574
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) | 162.4 |
| 2 (CH) | 124.6 |
| 3 (C) | 205 |
| 4 (C) | 45.3 |
| 5 (CH) | 46.7 |
| 6 (CH2) | 18.8 |
| 7 (CH2) | 33.9 |
| 8 (C) | 41.4 |
| 9 (CH) | 53.1 |
| 10 (C) | 40 |
| 11 (CH2) | 25 |
| 12 (CH) | 73.1 |
| 13 (CH) | 46.5 |
| 14 (C) | 50 |
| 15 (CH2) | 30.4 |
| 16 (CH2) | 35.1 |
| 17 (CH) | 41.9 |
| 18 (CH3) | 15.9 |
| 19 (CH3) | 16.8 |
| 20 (C) | 91.3 |
| 21 (CH3) | 23.1 |
| 22 (CH) | 159.4 |
| 23 (CH) | 121.1 |
| 24 (C) | 172.2 |
| 28 (CH3) | 28.7 |
| 29 (CH3) | 21.3 |
| 30 (CH3) | 20.1 |
| 12a (C) | 169.6 |
| 12b (CH3) | 21.7 |
