Spektraris NMR
3-O-Acetyl-12beta-acetoxy-17alpha-hydroxycabraleahydroxylactone
Common Name: 3-O-Acetyl-12beta-acetoxy-17alpha-hydroxycabraleahydroxylactone
Synonyms: 3-O-Acetyl-12beta-acetoxy-17alpha-hydroxycabraleahydroxylactone
CAS Registry Number:
InChI: InChI=1S/C31H48O7/c1-18(32)36-20-17-22-27(5)12-10-23(37-19(2)33)26(3,4)21(27)9-13-28(22,6)29(7)15-16-31(35,25(20)29)30(8)14-11-24(34)38-30/h20-23,25,35H,9-17H2,1-8H3/t20-,21+,22-,23-,25+,27+,28-,29-,30+,31-/m1/s1
InChIKey: InChIKey=HZLWOGKTVDZVAN-DZNQXZFQSA-N
Formula: C31H48O7
Molecular Weight: 532.709803
Exact Mass: 532.340004
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 (CH2) | 35.5 |
| 2 (CH2) | 30.2 |
| 3 (CH) | 77.9 |
| 4 (C) | 37.3 |
| 5 (CH) | 50.2 |
| 6 (CH2) | 17.9 |
| 7 (CH2) | 34.9 |
| 8 (C) | 41.7 |
| 9 (CH) | 52.5 |
| 10 (C) | 38.9 |
| 11 (CH2) | 23 |
| 12 (CH) | 72.6 |
| 13 (CH) | 43.3 |
| 14 (C) | 49.8 |
| 15 (CH2) | 32.2 |
| 16 (CH2) | 37 |
| 17 (C) | 82.9 |
| 18 (CH3) | 17 |
| 19 (CH3) | 16.8 |
| 20 (C) | 91.9 |
| 21 (CH3) | 22.6 |
| 22 (CH2) | 29.1 |
| 23 (CH2) | 29.2 |
| 24 (C) | 176.5 |
| 28 (CH3) | 28.3 |
| 29 (CH3) | 21.8 |
| 30 (CH3) | 17 |
| 3a (C) | 170.8 |
| 3b (CH3) | 22.1 |
| 12a (C) | 170.1 |
| 12b (CH3) | 21.4 |
