Spektraris NMR
Ajugacetalsterone C
Common Name: Ajugacetalsterone C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H42O7/c1-14-16(15(2)30)10-24-28(5,36-25(14)35-24)23-7-9-29(34)18-11-20(31)19-12-21(32)22(33)13-26(19,3)17(18)6-8-27(23,29)4/h11,15,17,19,21-25,30,32-34H,6-10,12-13H2,1-5H3/t15?,17-,19-,21+,22-,23-,24?,25+,26+,27+,28+,29+/m0/s1
InChIKey: InChIKey=UYEKBNLCYQTLMH-JSZKGWALSA-N
Formula: C29H42O7
Molecular Weight: 502.640687
Exact Mass: 502.293054
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Castro, A., Coll, J., Tandron, Y.A., Pant, A.K., Mathela, C.S. J Nat Prod (2008) 71, 1294-6
Species:
Notes: Family : Steroids, Type : Stigmastanes; 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) | 37.5 |
| 2 (CH) | 67.9 |
| 3 (CH) | 67.8 |
| 4 (CH2) | 32.2 |
| 5 (CH) | 51.1 |
| 6 (C) | 203.6 |
| 7 (CH) | 121.4 |
| 8 (C) | 165.9 |
| 9 (CH) | 34.1 |
| 10 (C) | 38.4 |
| 11 (CH2) | 22 |
| 12 (CH2) | 31.3 |
| 13 (C) | 47.4 |
| 14 (C) | 83.7 |
| 15 (CH2) | 31.1 |
| 16 (CH2) | 22 |
| 17 (CH) | 54.6 |
| 18 (CH3) | 16.4 |
| 19 (CH3) | 24.1 |
| 20 (C) | 85.3 |
| 21 (CH3) | 23.2 |
| 22 (CH) | 80 |
| 23 (CH2) | 26 |
| 24 (C) | 132.4 |
| 25 (C) | 129.8 |
| 26 (CH) | 101.2 |
| 27 (CH3) | 14.7 |
| 24a (CH) | 64.1 |
| 24b (CH3) | 21 |
