Spektraris NMR
Tuboanosides A
Common Name: Tuboanosides A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H74O21/c1-19(51)63-31-13-21(12-20-6-7-22-24-8-9-25(45(24,2)11-10-26(22)48(20,31)5)23-14-46(3)44(60)68-27(23)15-47(46,4)61)64-43-40(69-42-39(59)36(56)33(53)29(17-50)66-42)37(57)34(54)30(67-43)18-62-41-38(58)35(55)32(52)28(16-49)65-41/h6,21-43,49-50,52-59,61H,7-18H2,1-5H3/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43-,45+,46+,47-,48+/m1/s1
InChIKey: InChIKey=AZLQKWPTIDXAQQ-OZPFQNTASA-N
Formula: C48H74O21
Molecular Weight: 987.090442
Exact Mass: 986.472259
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Kiyota, N., Shingu, K., Yamaguchi, K., Yoshitake, Y., Harano, K., Yoshimitsu, H., Miyashita, H., Ikeda, T., Tagawa, C., Nohara, T. Chem Pharm Bull (2008) 56, 1038-40
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) | 75.3 |
| 2 (CH2) | 34.4 |
| 3 (CH) | 74.3 |
| 4 (CH2) | 38.3 |
| 5 (C) | 137.8 |
| 6 (CH) | 124.2 |
| 7 (CH2) | 32 |
| 8 (CH) | 32 |
| 9 (CH) | 42.4 |
| 10 (C) | 41 |
| 11 (CH2) | 20.6 |
| 12 (CH2) | 39.5 |
| 13 (C) | 43 |
| 14 (CH) | 55.5 |
| 15 (CH2) | 24.6 |
| 16 (CH2) | 26.8 |
| 17 (CH) | 52.7 |
| 18 (CH3) | 12.9 |
| 19 (CH3) | 19.6 |
| 20 (CH) | 39.8 |
| 21 (CH2) | 31.7 |
| 22 (CH) | 77.8 |
| 23 (CH2) | 39.4 |
| 24 (C) | 71 |
| 25 (C) | 48.2 |
| 26 (C) | 177.8 |
| 27 (CH3) | 15.2 |
| 28 (CH3) | 29 |
| 1' (CH) | 101 |
| 2' (CH) | 84.6 |
| 3' (CH) | 77.6 |
| 4' (CH) | 71.3 |
| 5' (CH) | 76.9 |
| 6' (CH2) | 69.9 |
| 1'' (CH) | 106.7 |
| 2'' (CH) | 76.8 |
| 3'' (CH) | 78.1 |
| 4'' (CH) | 71.7 |
| 5'' (CH) | 78.3 |
| 6'' (CH2) | 63 |
| 1''' (CH) | 105.4 |
| 2''' (CH) | 75.2 |
| 3''' (CH) | 78.7 |
| 4''' (CH) | 71.8 |
| 5''' (CH) | 78.4 |
| 6''' (CH2) | 62.8 |
| 1a (C) | 170.5 |
| 1b (CH3) | 21.1 |
