Spektraris NMR
Physagulin J
Common Name: Physagulin J
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H42O8/c1-15-12-22(38-26(34)16(15)2)17(3)20-14-25(37-18(4)31)30(36)21-13-24(33)29(35)10-7-8-23(32)28(29,6)19(21)9-11-27(20,30)5/h7-8,17,19-22,24-25,33,35-36H,9-14H2,1-6H3/t17-,19-,20+,21+,22+,24+,25-,27+,28-,29-,30+/m0/s1
InChIKey: InChIKey=LPLXJRLTDNXTSA-LYDDYJSBSA-N
Formula: C30H42O8
Molecular Weight: 530.650828
Exact Mass: 530.287968
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) | 204.9 |
| 2 (CH) | 129 |
| 3 (CH) | 132 |
| 4 (CH2) | 34.8 |
| 5 (C) | 77.2 |
| 6 (CH) | 74.9 |
| 7 (CH2) | 29.6 |
| 8 (CH) | 38.1 |
| 9 (CH) | 37 |
| 10 (C) | 52.7 |
| 11 (CH2) | 24.7 |
| 12 (CH2) | 44.2 |
| 13 (C) | 47.1 |
| 14 (C) | 84.9 |
| 15 (CH) | 78.4 |
| 16 (CH2) | 35.1 |
| 17 (CH) | 53.3 |
| 18 (CH3) | 16.6 |
| 19 (CH3) | 15 |
| 20 (CH) | 38.1 |
| 21 (CH3) | 15.3 |
| 22 (CH) | 78.6 |
| 23 (CH2) | 30.5 |
| 24 (C) | 149.6 |
| 25 (C) | 121.7 |
| 26 (C) | 166.5 |
| 27 (CH3) | 12.6 |
| 28 (CH3) | 19.9 |
| 15a (C) | 170.4 |
| 15b (CH3) | 21.6 |
