Spektraris NMR
Ajugacetalsterone D
Common Name: Ajugacetalsterone D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O8/c1-7-16-15(2)26(37-6)38-24(16)25(34)29(5,35)23-9-11-30(36)18-12-20(31)19-13-21(32)22(33)14-27(19,3)17(18)8-10-28(23,30)4/h12,15-17,19,21-26,32-36H,7-11,13-14H2,1-6H3/t15-,16+,17-,19-,21+,22-,23-,24+,25+,26-,27+,28+,29+,30+/m0/s1
InChIKey: InChIKey=RWZWGSNLLZGJAG-GHVQHAATSA-N
Formula: C30H48O8
Molecular Weight: 536.698473
Exact Mass: 536.334919
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) | 37.9 |
| 2 (CH) | 68 |
| 3 (CH) | 68 |
| 4 (CH2) | 32.5 |
| 5 (CH) | 51.4 |
| 6 (C) | 203.5 |
| 7 (CH) | 121.4 |
| 8 (C) | 166 |
| 9 (CH) | 34.4 |
| 10 (C) | 38.6 |
| 11 (CH2) | 21.1 |
| 12 (CH2) | 31.8 |
| 13 (C) | 47.7 |
| 14 (C) | 84.2 |
| 15 (CH2) | 31.8 |
| 16 (CH2) | 21.7 |
| 17 (CH) | 50.1 |
| 18 (CH3) | 18.2 |
| 19 (CH3) | 24.4 |
| 20 (C) | 76.4 |
| 21 (CH3) | 22.8 |
| 22 (CH) | 79.4 |
| 23 (CH) | 83.4 |
| 24 (CH) | 47.7 |
| 25 (CH) | 41 |
| 26 (CH) | 111.6 |
| 27 (CH3) | 11.6 |
| 24a (CH2) | 21.3 |
| 24b (CH3) | 13 |
| 26a (CH3) | 55.4 |
