Spektraris NMR
Physalin I
Common Name: Physalin I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H34O10/c1-13-20(31)37-19-12-24(13,2)21-28(35)17-7-6-14-10-15(36-5)11-18(30)25(14,3)16(17)8-9-27(34)22(32)38-26(19,4)29(21,27)39-23(28)33/h6-7,10,13,15-17,19,21,34-35H,8-9,11-12H2,1-5H3/t13-,15+,16+,17-,19-,21?,24-,25+,26+,27?,28?,29+/m1/s1
InChIKey: InChIKey=NNFMRPSQYZBXBB-RCHSOUIMSA-N
Formula: C29H34O10
Molecular Weight: 542.575376
Exact Mass: 542.215197
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Qiu, L., Zhao, F., Jiang, Z.H., Chen, L.X., Zhao, Q., Liu, H.X., Yao, X.S., Qiu, F. J Nat Prod (2008) 71, 642-6
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) | 210.6 |
| 2 (CH2) | 42.5 |
| 3 (CH) | 75.5 |
| 4 (CH) | 123.1 |
| 5 (C) | 141.5 |
| 6 (CH) | 127.9 |
| 7 (CH) | 129.2 |
| 8 (CH) | 48 |
| 9 (CH) | 36.1 |
| 10 (C) | 50.6 |
| 11 (CH2) | 22.2 |
| 12 (CH2) | 27.2 |
| 13 (C) | 78.6 |
| 14 (C) | 80.3 |
| 15 (C) | 175.6 |
| 16 (CH) | 56.4 |
| 17 (C) | 84.1 |
| 18 (C) | 173.6 |
| 19 (CH3) | 19 |
| 20 (C) | 83.3 |
| 21 (CH3) | 21.9 |
| 22 (CH) | 75.5 |
| 23 (CH2) | 28.2 |
| 24 (C) | 34.9 |
| 25 (CH) | 39.3 |
| 26 (C) | 172.9 |
| 27 (CH3) | 16.8 |
| 28 (CH3) | 27.4 |
| 3a (CH3) | 54.9 |
