Spektraris NMR
Dunawithanine G
Common Name: Dunawithanine G
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C44H66O17/c1-18-13-32(60-39(53)19(18)2)44(8,54)29-12-11-26-25-10-9-23-14-24(15-30(56-21(4)46)42(23,6)27(25)16-31(43(26,29)7)57-22(5)47)58-41-37(52)35(50)38(28(17-45)59-41)61-40-36(51)34(49)33(48)20(3)55-40/h9,20,24-38,40-41,45,48-52,54H,10-17H2,1-8H3/t20-,24+,25-,26-,27-,28+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,40-,41+,42-,43-,44+/m0/s1
InChIKey: InChIKey=NBSALSCPRIVGNN-CFCHRMPNSA-N
Formula: C44H66O17
Molecular Weight: 866.986353
Exact Mass: 866.430001
NMR Solvent: C+M
MHz:
Calibration:
NMR references: 13C - Bravo, B.J., Sauvain, M., Gimenez, T.A., Balanza, E., Serani, L., Laprevote, O., Massiot, G., Lavaud, C. J Nat Prod (2001) 64, 720-5
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) | 75.4 |
| 2 (CH2) | 33.8 |
| 3 (CH) | 73.8 |
| 4 (CH2) | 37.9 |
| 5 (C) | 137 |
| 6 (CH) | 124.6 |
| 7 (CH2) | 31.4 |
| 8 (CH) | 30.3 |
| 9 (CH) | 41 |
| 10 (C) | 40.5 |
| 11 (CH2) | 27 |
| 12 (CH) | 81 |
| 13 (C) | 47.2 |
| 14 (CH) | 56.1 |
| 15 (CH2) | 23.4 |
| 16 (CH2) | 23.3 |
| 17 (CH) | 55.2 |
| 18 (CH3) | 10.1 |
| 19 (CH3) | 19.3 |
| 20 (C) | 74.9 |
| 21 (CH3) | 21 |
| 22 (CH) | 81.2 |
| 23 (CH2) | 31.5 |
| 24 (C) | 150.5 |
| 25 (C) | 121.7 |
| 26 (C) | 167.3 |
| 27 (CH3) | 12.3 |
| 28 (CH3) | 20.6 |
| 1' (CH) | 101.1 |
| 2' (CH) | 73.6 |
| 3' (CH) | 75.6 |
| 4' (CH) | 79.1 |
| 5' (CH) | 75.2 |
| 6' (CH2) | 61.1 |
| 1'' (CH) | 101.9 |
| 2'' (CH) | 71.1 |
| 3'' (CH) | 71.2 |
| 4'' (CH) | 72.6 |
| 5'' (CH) | 69.7 |
| 6'' (CH3) | 17.4 |
| 1a (C) | 171.1 |
| 1b (CH3) | 21 |
| 12a (C) | 170.6 |
| 12b (CH3) | 21.7 |
