Spektraris NMR
(22R)-1-Oxo-3beta-(beta-D-glucopyranosyloxy)-20,22,27-trihydroxyergosta-5,24-diene-26-oic acid delta-lactone
Common Name: (22R)-1-Oxo-3beta-(beta-D-glucopyranosyloxy)-20,22,27-trihydroxyergosta-5,24-diene-26-oic acid delta-lactone
Synonyms: (22R)-1-Oxo-3beta-(beta-D-glucopyranosyloxy)-20,22,27-trihydroxyergosta-5,24-diene-26-oic acid delta-lactone
CAS Registry Number:
InChI: InChI=1S/C34H50O11/c1-16-11-26(45-30(41)20(16)14-35)34(4,42)24-8-7-21-19-6-5-17-12-18(43-31-29(40)28(39)27(38)23(15-36)44-31)13-25(37)33(17,3)22(19)9-10-32(21,24)2/h5,18-19,21-24,26-29,31,35-36,38-40,42H,6-15H2,1-4H3/t18-,19+,21+,22+,23-,24+,26-,27-,28+,29-,31-,32+,33+,34-/m1/s1
InChIKey: InChIKey=OJRQAQMTUKIJMK-ZQZNKOBESA-N
Formula: C34H50O11
Molecular Weight: 634.755512
Exact Mass: 634.335312
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Ahmad, S., Yasmin, R., Malik, A. Chem Pharm Bull (1999) 47, 477-80
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) | 209.9 |
| 2 (CH2) | 45.5 |
| 3 (CH) | 74.8 |
| 4 (CH2) | 38.1 |
| 5 (C) | 136.7 |
| 6 (CH) | 124.5 |
| 7 (CH2) | 31.6 |
| 8 (CH) | 31.2 |
| 9 (CH) | 42.1 |
| 10 (C) | 48.5 |
| 11 (CH2) | 20.5 |
| 12 (CH2) | 39.8 |
| 13 (C) | 42.9 |
| 14 (CH) | 56.5 |
| 15 (CH2) | 23.8 |
| 16 (CH2) | 22.1 |
| 17 (CH) | 54.6 |
| 18 (CH3) | 13.6 |
| 19 (CH3) | 19.3 |
| 20 (C) | 75.8 |
| 21 (CH3) | 21.1 |
| 22 (CH) | 80.8 |
| 23 (CH2) | 31.5 |
| 24 (C) | 154.5 |
| 25 (C) | 122.1 |
| 26 (C) | 164.8 |
| 27 (CH2) | 57.8 |
| 28 (CH3) | 20.6 |
| 1' (CH) | 100.5 |
| 2' (CH) | 74.6 |
| 3' (CH) | 77.4 |
| 4' (CH) | 71.4 |
| 5' (CH) | 77.8 |
| 6' (CH2) | 62.2 |
