Spektraris NMR
Withqfastuosin F tetraacetate
Common Name: Withqfastuosin F tetraacetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H48O12/c1-18-13-29(48-33(42)24(18)16-44-19(2)37)25(17-45-20(3)38)27-11-10-26-23-14-32(47-22(5)40)36(43)12-8-9-30(41)35(36,7)28(23)15-31(34(26,27)6)46-21(4)39/h8-9,23,25-29,31-32,43H,10-17H2,1-7H3/t23-,25-,26-,27+,28-,29+,31+,32+,34-,35-,36-/m0/s1
InChIKey: InChIKey=FORPZQKPEJCJQV-QIOMKFBHSA-N
Formula: C36H48O12
Molecular Weight: 672.760508
Exact Mass: 672.314577
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Manickam, M., Srivastava, A., Ray, A.B. Phytochemistry (1998) 47, 1427-9
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) | 202.8 |
| 2 (CH) | 128.8 |
| 3 (CH) | 140.4 |
| 4 (CH2) | 35.3 |
| 5 (C) | 76.1 |
| 6 (CH) | 75.1 |
| 7 (CH2) | 32.9 |
| 8 (CH) | 29.2 |
| 9 (CH) | 40.7 |
| 10 (C) | 51.6 |
| 11 (CH2) | 29.9 |
| 12 (CH) | 79.9 |
| 13 (C) | 47.9 |
| 14 (CH) | 53.2 |
| 15 (CH2) | 23.4 |
| 16 (CH2) | 26 |
| 17 (CH) | 46.6 |
| 18 (CH3) | 8.7 |
| 19 (CH3) | 14.9 |
| 20 (CH) | 39.1 |
| 21 (CH2) | 57.9 |
| 22 (CH) | 76.9 |
| 23 (CH2) | 29.7 |
| 24 (C) | 157.2 |
| 25 (C) | 121.9 |
| 26 (C) | 164.8 |
| 27 (CH2) | 62.8 |
| 28 (CH3) | 20.6 |
| 6a (C) | 171.2 |
| 6b (CH3) | 21.7 |
| 12a (C) | 170.2 |
| 12b (CH3) | 21 |
| 21a (C) | 170.9 |
| 21b (CH3) | 21.4 |
| 27a (C) | 169.9 |
| 27b (CH3) | 20.9 |
