Spektraris NMR
Physagulin K
Common Name: Physagulin K
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H42O9/c1-15-12-21(39-25(34)16(15)2)17(3)29(36)14-24(38-18(4)31)30(37)20-13-23(33)28(35)10-7-8-22(32)27(28,6)19(20)9-11-26(29,30)5/h7-8,17,19-21,23-24,33,35-37H,9-14H2,1-6H3/t17-,19+,20-,21-,23-,24+,26-,27+,28+,29-,30-/m1/s1
InChIKey: InChIKey=URZHQDOZWJFQSH-SXLGBMPDSA-N
Formula: C30H42O9
Molecular Weight: 546.650233
Exact Mass: 546.282883
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) | 204.7 |
| 2 (CH) | 128 |
| 3 (CH) | 141.9 |
| 4 (CH2) | 36.8 |
| 5 (C) | 77.3 |
| 6 (CH) | 74.8 |
| 7 (CH2) | 27.9 |
| 8 (CH) | 36.2 |
| 9 (CH) | 35.3 |
| 10 (C) | 52.6 |
| 11 (CH2) | 23.2 |
| 12 (CH2) | 42.6 |
| 13 (C) | 51.3 |
| 14 (C) | 87.7 |
| 15 (CH) | 79.2 |
| 16 (CH2) | 32.3 |
| 17 (C) | 86.2 |
| 18 (CH3) | 15.9 |
| 19 (CH3) | 15.1 |
| 20 (CH) | 42.4 |
| 21 (CH3) | 10 |
| 22 (CH) | 77.3 |
| 23 (CH2) | 32.3 |
| 24 (C) | 150.3 |
| 25 (C) | 121.6 |
| 26 (C) | 166.6 |
| 27 (CH3) | 12.5 |
| 28 (CH3) | 20.1 |
| 15a (C) | 170.3 |
| 15b (CH3) | 21.4 |
