Spektraris NMR
Physagulins O
Common Name: Physagulins O
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H40O9/c1-14-10-21(39-26(35)15(14)2)16(3)18-13-25(38-17(4)31)30(37)20-12-24(34)29(36)9-7-8-22(32)27(29,5)19(20)11-23(33)28(18,30)6/h7,9,13,16,19-21,23-25,33-34,36-37H,8,10-12H2,1-6H3/t16-,19-,20+,21+,23-,24+,25-,27-,28-,29-,30-/m0/s1
InChIKey: InChIKey=OMXOYSUYNDLNQT-XFZRHVTASA-N
Formula: C30H40O9
Molecular Weight: 544.634351
Exact Mass: 544.267233
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - He, Q.P., Ma, L., Luo, J.Y., He, F.Y., Lou, L.G., Hu, L.H. Chem Biodiversity (2007) 4, 443-9
Species:
Notes: Family : Steroids, Type : Ergostanes, Group : Withanolides; 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 (C) | 210.3 |
| 2 (CH2) | 38.7 |
| 3 (CH) | 120.7 |
| 4 (CH) | 132.5 |
| 5 (C) | 77.7 |
| 6 (CH) | 74.1 |
| 7 (CH2) | 26.9 |
| 8 (CH) | 34.8 |
| 9 (CH) | 34.4 |
| 10 (C) | 55.9 |
| 11 (CH2) | 22.5 |
| 12 (CH) | 70.7 |
| 13 (C) | 53.5 |
| 14 (C) | 82.2 |
| 15 (CH) | 83 |
| 16 (CH) | 135.6 |
| 17 (C) | 161.5 |
| 18 (CH3) | 16.8 |
| 19 (CH3) | 14.7 |
| 20 (CH) | 35.6 |
| 21 (CH3) | 17.5 |
| 22 (CH) | 78.8 |
| 23 (CH2) | 32.8 |
| 24 (C) | 150.3 |
| 25 (C) | 121.6 |
| 26 (C) | 167.7 |
| 27 (CH3) | 12.5 |
| 28 (CH3) | 20.8 |
| 15a (C) | 170.9 |
| 15b (CH3) | 21.5 |
