Spektraris NMR
Withanolides 2
Common Name: Withanolides 2
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H62O15/c1-17-11-26(53-36(50)22(17)16-51-37-34(48)32(46)30(44)27(14-41)54-37)18(2)23-7-8-24-21-6-5-19-12-20(52-38-35(49)33(47)31(45)28(15-42)55-38)13-29(43)40(19,4)25(21)9-10-39(23,24)3/h5,18,20-21,23-35,37-38,41-49H,6-16H2,1-4H3/t18-,20+,21-,23+,24-,25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,37+,38+,39+,40-/m0/s1
InChIKey: InChIKey=LIUXGMCZRMPQQZ-IFUSOADVSA-N
Formula: C40H62O15
Molecular Weight: 782.912837
Exact Mass: 782.408871
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Jayaprakasam, B., Nair, M.G. Tetrahedron (2003) 59, 841-9
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 (CH) | 74.9 |
| 2 (CH2) | 37.7 |
| 3 (CH) | 73.6 |
| 4 (CH2) | 39.1 |
| 5 (C) | 139.1 |
| 6 (CH) | 125.4 |
| 7 (CH2) | 30.8 |
| 8 (CH) | 33.2 |
| 9 (CH) | 42.7 |
| 10 (C) | 42.6 |
| 11 (CH2) | 21.3 |
| 12 (CH2) | 40.3 |
| 13 (C) | 43.9 |
| 14 (CH) | 57.6 |
| 15 (CH2) | 25.5 |
| 16 (CH2) | 28.3 |
| 17 (CH) | 53.2 |
| 18 (CH3) | 12.1 |
| 19 (CH3) | 19.9 |
| 20 (CH) | 40.8 |
| 21 (CH3) | 13.7 |
| 22 (CH) | 80.2 |
| 23 (CH2) | 32.8 |
| 24 (C) | 160.2 |
| 25 (C) | 123.6 |
| 26 (C) | 168.6 |
| 27 (CH2) | 63.5 |
| 28 (CH3) | 20.7 |
| 1' (CH) | 102.7 |
| 2' (CH) | 75.1 |
| 3' (CH) | 78.1 |
| 4' (CH) | 71.7 |
| 5' (CH) | 78 |
| 6' (CH2) | 62.9 |
| 1'' (CH) | 103.9 |
| 2'' (CH) | 75 |
| 3'' (CH) | 78 |
| 4'' (CH) | 71.6 |
| 5'' (CH) | 77.9 |
| 6'' (CH2) | 62.8 |
