Spektraris NMR
2,3-Dihydro-3b -methoxyixocarpalactone B
Common Name: 2,3-Dihydro-3b -methoxyixocarpalactone B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H42O9/c1-12-13(2)29(38-23(12)32)24(33)27(5,34)21-17(36-29)10-16-14-9-20-28(37-20)22(31)18(35-6)11-19(30)26(28,4)15(14)7-8-25(16,21)3/h12-18,20-22,24,31,33-34H,7-11H2,1-6H3/t12-,13-,14-,15+,16+,17?,18+,20-,21+,22+,24+,25+,26+,27-,28+,29?/m1/s1
InChIKey: InChIKey=FMXASOLJOQKFKS-BVDNGRMOSA-N
Formula: C29H42O9
Molecular Weight: 534.639497
Exact Mass: 534.282883
NMR Solvent: C5D5N
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 : Spirostanes, 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) | 209.6 |
| 2 (CH2) | 41.2 |
| 3 (CH) | 78.8 |
| 4 (CH) | 74.7 |
| 5 (C) | 65.2 |
| 6 (CH) | 58 |
| 7 (CH2) | 31.8 |
| 8 (CH) | 29.5 |
| 9 (CH) | 43.3 |
| 10 (C) | 51.1 |
| 11 (CH2) | 21.2 |
| 12 (CH2) | 40 |
| 13 (C) | 43.4 |
| 14 (CH) | 54.5 |
| 15 (CH2) | 34.2 |
| 16 (CH) | 75.6 |
| 17 (CH) | 63.5 |
| 18 (CH3) | 15.2 |
| 19 (CH3) | 15.4 |
| 20 (C) | 74.3 |
| 21 (CH3) | 27.3 |
| 22 (CH) | 72.1 |
| 23 (C) | 109 |
| 24 (CH) | 50.2 |
| 25 (CH) | 43.5 |
| 26 (C) | 177.8 |
| 27 (CH3) | 14.5 |
| 28 (CH3) | 12.3 |
| 3a (CH3) | 56.8 |
