Spektraris NMR
Yielded diacetate
Common Name: Yielded diacetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H46O10/c1-16-12-25(42-29(38)21(16)14-40-18(3)34)17(2)22-6-7-23-20-13-28(41-19(4)35)32(39)27(37)9-8-26(36)31(32,15-33)24(20)10-11-30(22,23)5/h17,20,22-25,27-28,33,37,39H,6-15H2,1-5H3/t17-,20-,22+,23-,24-,25+,27-,28+,30+,31-,32-/m0/s1
InChIKey: InChIKey=VFRIHLABDPKQFR-FCGJPWBFSA-N
Formula: C32H46O10
Molecular Weight: 590.702873
Exact Mass: 590.309098
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Misico, R.I., Oberti, J.C., Veleiro, A.S., Burton, G. J Nat Prod (1996) 59, 66-8
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) | 208.1 |
| 2 (CH2) | 39.8 |
| 3 (CH2) | 44 |
| 4 (CH) | 67.3 |
| 5 (C) | 71.7 |
| 6 (CH) | 74.1 |
| 7 (CH2) | 30.2 |
| 8 (CH) | 37.7 |
| 9 (CH) | 29.7 |
| 10 (C) | 52.5 |
| 11 (CH2) | 24.1 |
| 12 (CH2) | 39.9 |
| 13 (C) | 43.3 |
| 14 (CH) | 55.4 |
| 15 (CH2) | 22.4 |
| 16 (CH2) | 27.2 |
| 17 (CH) | 52.1 |
| 18 (CH3) | 12.1 |
| 19 (CH2) | 61.3 |
| 20 (CH) | 38.8 |
| 21 (CH3) | 13.3 |
| 22 (CH) | 78.2 |
| 23 (CH2) | 29.9 |
| 24 (C) | 157 |
| 25 (C) | 122 |
| 26 (C) | 167 |
| 27 (CH2) | 58 |
| 28 (CH3) | 20.6 |
| 6a (C) | 170.9 |
| 6b (CH3) | 21.4 |
| 27a (C) | 170 |
| 27b (CH3) | 20.9 |
