Spektraris NMR
(25R)-5β-Spirostan-3β-ol 3-O-β-D-Glucopyranosyl-(1->6)-β-D-glucopyranoside
Common Name: (25R)-5β-Spirostan-3β-ol 3-O-β-D-Glucopyranosyl-(1->6)-β-D-glucopyranoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H64O13/c1-18-7-12-39(48-16-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)49-36-34(46)32(44)30(42)27(51-36)17-47-35-33(45)31(43)29(41)26(15-40)50-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19+,20-,21+,22-,23+,24+,25+,26-,27-,28+,29-,30-,31+,32+,33-,34-,35-,36-,37+,38+,39-/m1/s1
InChIKey: InChIKey=XERVTTUAMKCJIM-OBARSJCOSA-N
Formula: C39H64O13
Molecular Weight: 740.919172
Exact Mass: 740.434692
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Sautour, M., Miyamoto, T., Lacaille-Dubois, M.A. Planta Med (2006) 72, 667-70
Species:
Notes: Family : Steroids, Type : Spirostanes; 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 (CH2) | 30.5 |
| 2 (CH2) | 26.5 |
| 3 (CH) | 74.4 |
| 4 (CH2) | 30 |
| 5 (CH) | 36.4 |
| 6 (CH2) | 26.5 |
| 7 (CH2) | 26.3 |
| 8 (CH) | 35.1 |
| 9 (CH) | 39.8 |
| 10 (C) | 34.7 |
| 11 (CH2) | 20.7 |
| 12 (CH2) | 39.9 |
| 13 (C) | 40.7 |
| 14 (CH) | 56 |
| 15 (CH2) | 31.6 |
| 16 (CH) | 81 |
| 17 (CH) | 62.4 |
| 18 (CH3) | 16.2 |
| 19 (CH3) | 23.4 |
| 20 (CH) | 41.6 |
| 21 (CH3) | 14.6 |
| 22 (C) | 109.3 |
| 23 (CH2) | 31.3 |
| 24 (CH2) | 28.7 |
| 25 (CH) | 30 |
| 26 (CH2) | 66.6 |
| 27 (CH3) | 16.9 |
| 1' (CH) | 102.3 |
| 2' (CH) | 74.3 |
| 3' (CH) | 77.5 |
| 4' (CH) | 70.8 |
| 5' (CH) | 76.4 |
| 6' (CH2) | 69.3 |
| 1'' (CH) | 104.3 |
| 2'' (CH) | 74.4 |
| 3'' (CH) | 77.4 |
| 4'' (CH) | 70.9 |
| 5'' (CH) | 77.6 |
| 6'' (CH2) | 62 |
