Spektraris NMR
Isophysalin B
Common Name: Isophysalin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4-5,7,14-16,18-19,33H,6,8-12H2,1-3H3/t14-,15+,16-,18+,19?,23+,24-,25-,26?,27?,28-/m0/s1
InChIKey: InChIKey=HRUAQJXBUYEBPK-LZHDCEGLSA-N
Formula: C28H30O9
Molecular Weight: 510.533472
Exact Mass: 510.188983
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Choudhary, M.I., Yousaf, S., Ahmed, S., Yasmeen, K. Chem Biodiversity (2005) 2, 1164-73
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) | 208.2 |
| 2 (CH2) | 39.5 |
| 3 (CH) | 121.2 |
| 4 (CH) | 126.5 |
| 5 (C) | 139.6 |
| 6 (CH) | 128.8 |
| 7 (CH2) | 25.9 |
| 8 (CH) | 39.2 |
| 9 (CH) | 32 |
| 10 (C) | 55.1 |
| 11 (CH2) | 24.6 |
| 12 (CH2) | 25.3 |
| 13 (C) | 79.9 |
| 14 (C) | 107.6 |
| 15 (C) | 213.9 |
| 16 (CH) | 56.3 |
| 17 (C) | 81 |
| 18 (C) | 172.1 |
| 19 (CH3) | 21.4 |
| 20 (C) | 80.3 |
| 21 (CH3) | 26.5 |
| 22 (CH) | 76.9 |
| 23 (CH2) | 33 |
| 24 (C) | 31.2 |
| 25 (CH) | 50.9 |
| 26 (C) | 166.5 |
| 27 (CH2) | 60.7 |
| 28 (CH3) | 19.2 |
