Spektraris NMR
Condurangoside A
Common Name: Condurangoside A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C46H74O17/c1-21(47)29-15-17-46(52)30-13-12-27-18-28(14-16-44(27,7)35(30)40(59-25(5)48)42(45(29,46)8)60-26(6)49)61-33-19-31(53-9)38(23(3)56-33)62-34-20-32(54-10)39(24(4)57-34)63-43-37(51)41(55-11)36(50)22(2)58-43/h22-24,27-43,50-52H,12-20H2,1-11H3/t22-,23-,24-,27+,28+,29-,30-,31+,32-,33+,34+,35-,36-,37-,38-,39-,40+,41-,42-,43+,44+,45+,46+/m1/s1
InChIKey: InChIKey=WSKNJFAAXOLTQT-LRWPSETOSA-N
Formula: C46H74O17
Molecular Weight: 899.071351
Exact Mass: 898.492601
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Umehara, K., Endoh, M., Miyase, T., Kuroyanagi, M., Ueno, A. Chem Pharm Bull (1994) 42, 611-6
Species:
Notes: Family : Steroids, Type : Pregnanes, 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 (CH2) | 37.3 |
| 2 (CH2) | 30.4 |
| 3 (CH) | 76.1 |
| 4 (CH2) | 35.4 |
| 5 (CH) | 44.6 |
| 6 (CH2) | 29.4 |
| 7 (CH2) | 28.4 |
| 8 (CH) | 39.8 |
| 9 (CH) | 50.1 |
| 10 (C) | 37.9 |
| 11 (CH) | 71.6 |
| 12 (CH) | 78.3 |
| 13 (C) | 54.6 |
| 14 (C) | 83.8 |
| 15 (CH2) | 33.7 |
| 16 (CH2) | 24.2 |
| 17 (CH) | 58.3 |
| 18 (CH3) | 12.4 |
| 19 (CH3) | 11.7 |
| 20 (C) | 213.4 |
| 21 (CH3) | 31.7 |
| 1' (CH) | 96 |
| 2' (CH2) | 37.6 |
| 3' (CH) | 77.9 |
| 4' (CH) | 82.9 |
| 5' (CH) | 68.9 |
| 6' (CH3) | 18.7 |
| 1'' (CH) | 101.9 |
| 2'' (CH2) | 38 |
| 3'' (CH) | 79.3 |
| 4'' (CH) | 83.8 |
| 5'' (CH) | 72 |
| 6'' (CH3) | 18.7 |
| 1''' (CH) | 102 |
| 2''' (CH) | 73.2 |
| 3''' (CH) | 83.5 |
| 4''' (CH) | 74.6 |
| 5''' (CH) | 71 |
| 6''' (CH3) | 18.9 |
| 11a (C) | 170.4 |
| 11b (CH3) | 21.5 |
| 12a (C) | 171 |
| 12b (CH3) | 20.8 |
| 3'a (CH3) | 58.8 |
| 3''a (CH3) | 57.2 |
| 3'''a (CH3) | 62.1 |
