Spektraris NMR
3-O-Acetyl-12beta-acetoxy-25-O-ethylcleocarpanol
Common Name: 3-O-Acetyl-12beta-acetoxy-25-O-ethylcleocarpanol
Synonyms: 3-O-Acetyl-12beta-acetoxy-25-O-ethylcleocarpanol
CAS Registry Number:
InChI: InChI=1S/C36H58O7/c1-12-39-30(6,7)36-20-18-34(11,42-36)35(43-36)19-17-33(10)28(35)24(40-22(2)37)21-26-31(8)15-14-27(41-23(3)38)29(4,5)25(31)13-16-32(26,33)9/h24-28H,12-21H2,1-11H3/t24-,25+,26-,27-,28+,31+,32-,33-,34+,35-,36-/m1/s1
InChIKey: InChIKey=QVKYLQCSMQSINY-SAAGHGFTSA-N
Formula: C36H58O7
Molecular Weight: 602.842891
Exact Mass: 602.418254
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) | 30.9 |
| 2 (CH2) | 35.7 |
| 3 (CH) | 78 |
| 4 (C) | 36 |
| 5 (CH) | 50.2 |
| 6 (CH2) | 17.9 |
| 7 (CH2) | 35.1 |
| 8 (C) | 41.4 |
| 9 (CH) | 52.9 |
| 10 (C) | 38.9 |
| 11 (CH2) | 23 |
| 12 (CH) | 73.1 |
| 13 (CH) | 42 |
| 14 (C) | 49.5 |
| 15 (CH2) | 31.6 |
| 16 (CH2) | 37.9 |
| 17 (C) | 89.1 |
| 18 (CH3) | 16.2 |
| 19 (CH3) | 17 |
| 20 (C) | 90.9 |
| 21 (CH3) | 16.9 |
| 22 (CH2) | 32.2 |
| 23 (CH2) | 32 |
| 24 (C) | 112.8 |
| 25 (C) | 70.3 |
| 26 (CH3) | 25.4 |
| 27 (CH3) | 24.1 |
| 28 (CH3) | 28.3 |
| 29 (CH3) | 22.1 |
| 30 (CH3) | 18.4 |
| 3a (C) | 170.8 |
| 3b (CH3) | 21.8 |
| 12a (C) | 170.3 |
| 12b (CH3) | 21.4 |
| 25a (CH2) | 58.4 |
| 25b (CH3) | 17.9 |
