Spektraris NMR
Withangulatin I
Common Name: Withangulatin I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H36O8/c1-14-11-21(37-26(34)15(14)2)16(3)19-12-24(36-17(4)31)29(35)20-13-25-30(38-25)23(33)8-7-22(32)28(30,6)18(20)9-10-27(19,29)5/h7-8,12,16,18,20-21,24-25,35H,9-11,13H2,1-6H3/t16-,18-,20+,21+,24-,25+,27+,28-,29-,30+/m0/s1
InChIKey: InChIKey=VOUXFDPQZPGAHS-PDPDJNFXSA-N
Formula: C30H36O8
Molecular Weight: 524.603183
Exact Mass: 524.241018
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Lee, S.W., Pan, M.H., Chen, C.M., Chen, Z.T. Chem Pharm Bull (2008) 56, 234-6
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) | 202.2 |
| 2 (CH) | 139.4 |
| 3 (CH) | 141.2 |
| 4 (C) | 193.6 |
| 5 (C) | 63.5 |
| 6 (CH) | 64 |
| 7 (CH2) | 24.5 |
| 8 (CH) | 34.5 |
| 9 (CH) | 38.3 |
| 10 (C) | 50 |
| 11 (CH2) | 23 |
| 12 (CH2) | 37.6 |
| 13 (C) | 52.1 |
| 14 (C) | 81.1 |
| 15 (CH) | 83.6 |
| 16 (CH) | 121.2 |
| 17 (C) | 162.3 |
| 18 (CH3) | 16 |
| 19 (CH3) | 19.2 |
| 20 (CH) | 35.4 |
| 21 (CH3) | 17.6 |
| 22 (CH) | 79.2 |
| 23 (CH2) | 33 |
| 24 (C) | 148.5 |
| 25 (C) | 122.2 |
| 26 (C) | 166.3 |
| 27 (CH3) | 12.4 |
| 28 (CH3) | 20.4 |
| 15a (C) | 169.6 |
| 15b (CH3) | 21.4 |
