Spektraris NMR
Neophysalins 5
Common Name: Neophysalins 5
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H28O9/c1-23-11-18-25(3)28-20(23)27(22(32)37-28,34-12-16(23)19(30)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)21(31)36-25/h4-8,14-16,18,20,33H,9-12H2,1-3H3/t14-,15+,16+,18?,20+,23+,24-,25-,26+,27+,28-/m0/s1
InChIKey: InChIKey=KUSIVZBQAMNZCO-MWKFJWFLSA-N
Formula: C28H28O9
Molecular Weight: 508.517591
Exact Mass: 508.173332
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Kawai, M., Ogura, T., Butsugan, Y., Taga, T., Hayashi, M. Tetrahedron (1991) 47, 2103
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) | 204.2 |
| 2 (CH) | 123.7 |
| 3 (CH) | 139.7 |
| 4 (CH) | 116.4 |
| 5 (C) | 152 |
| 6 (CH) | 126.1 |
| 7 (CH) | 130 |
| 8 (CH) | 47.7 |
| 9 (CH) | 35.1 |
| 10 (C) | 50.8 |
| 11 (CH2) | 22.9 |
| 12 (CH2) | 29 |
| 13 (C) | 78.4 |
| 14 (C) | 81.6 |
| 15 (C) | 170.1 |
| 16 (CH) | 47 |
| 17 (C) | 82.4 |
| 18 (C) | 172.2 |
| 19 (CH3) | 21.5 |
| 20 (C) | 81.5 |
| 21 (CH3) | 20.8 |
| 22 (CH) | 75.9 |
| 23 (CH2) | 29.5 |
| 24 (C) | 28.3 |
| 25 (CH) | 40.2 |
| 26 (C) | 169.6 |
| 27 (CH2) | 60.4 |
| 28 (CH3) | 29.2 |
