Spektraris NMR
Neophysalins 12
Common Name: Neophysalins 12
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H32O9/c1-13-19(30)35-18-12-23(13,2)20-27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)21(31)36-25(18,4)28(20,26)37-22(27)32/h6,8-9,13,15-16,18,20,33-34H,5,7,10-12H2,1-4H3/t13-,15+,16-,18-,20?,23-,24+,25+,26-,27+,28+/m1/s1
InChIKey: InChIKey=JKOFWNHFBSFEOH-MRCJKNTBSA-N
Formula: C28H32O9
Molecular Weight: 512.549354
Exact Mass: 512.204633
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) | 213 |
| 2 (CH2) | 35.9 |
| 3 (CH2) | 25.6 |
| 4 (CH) | 121.4 |
| 5 (C) | 141 |
| 6 (CH) | 128.4 |
| 7 (CH) | 126.6 |
| 8 (CH) | 47.9 |
| 9 (CH) | 36.1 |
| 10 (C) | 50.8 |
| 11 (CH2) | 22 |
| 12 (CH2) | 27.1 |
| 13 (C) | 78.5 |
| 14 (C) | 83.2 |
| 15 (C) | 173.5 |
| 16 (CH) | 56.4 |
| 17 (C) | 83.9 |
| 18 (C) | 175.6 |
| 19 (CH3) | 18.9 |
| 20 (C) | 80.1 |
| 21 (CH3) | 21.8 |
| 22 (CH) | 75.4 |
| 23 (CH2) | 28.2 |
| 24 (C) | 34.8 |
| 25 (CH) | 39 |
| 26 (C) | 172.8 |
| 27 (CH3) | 16.6 |
| 28 (CH3) | 27.3 |
