Spektraris NMR
2,3-Dihydro-3b -methoxyixocarpalactone A
Common Name: 2,3-Dihydro-3b -methoxyixocarpalactone A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H44O9/c1-12-13(2)25(34)37-21(12)24(33)28(5,35)22-17(30)10-16-14-9-20-29(38-20)23(32)18(36-6)11-19(31)27(29,4)15(14)7-8-26(16,22)3/h12-18,20-24,30,32-33,35H,7-11H2,1-6H3/t12-,13-,14-,15+,16+,17+,18+,20-,21?,22+,23+,24+,26+,27+,28-,29+/m1/s1
InChIKey: InChIKey=XXPLXMJONPLTJU-PDJKGGKKSA-N
Formula: C29H44O9
Molecular Weight: 536.655379
Exact Mass: 536.298533
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Gu, J.Q., Li, W., Kang, Y.H., Su, B.N., Fong, H.H., van Breemen, R.B., Pezzuto, J.M., Kinghorn, A.D. Chem Pharm Bull (2003) 51, 530-9
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) | 210.9 |
| 2 (CH2) | 40.2 |
| 3 (CH) | 77.8 |
| 4 (CH) | 74.5 |
| 5 (C) | 65 |
| 6 (CH) | 58.9 |
| 7 (CH2) | 31.2 |
| 8 (CH) | 28.8 |
| 9 (CH) | 43 |
| 10 (C) | 50.7 |
| 11 (CH2) | 21 |
| 12 (CH2) | 39.8 |
| 13 (C) | 43.4 |
| 14 (CH) | 54.5 |
| 15 (CH2) | 37.1 |
| 16 (CH) | 72.8 |
| 17 (CH) | 57.4 |
| 18 (CH3) | 14.5 |
| 19 (CH3) | 14.8 |
| 20 (C) | 79.4 |
| 21 (CH3) | 21.9 |
| 22 (CH) | 73.1 |
| 23 (CH) | 79 |
| 24 (CH) | 42 |
| 25 (CH) | 40.3 |
| 26 (C) | 181.7 |
| 27 (CH3) | 14.1 |
| 28 (CH3) | 12.9 |
| 3a (CH3) | 57 |
