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: 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 : 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) | 210.5 |
| 2 (CH2) | 39.9 |
| 3 (CH) | 77.1 |
| 4 (CH) | 74.5 |
| 5 (C) | 65.1 |
| 6 (CH) | 59.2 |
| 7 (CH2) | 30.9 |
| 8 (CH) | 28.7 |
| 9 (CH) | 42.8 |
| 10 (C) | 50.4 |
| 11 (CH2) | 20.6 |
| 12 (CH2) | 39.1 |
| 13 (C) | 42.7 |
| 14 (CH) | 54.2 |
| 15 (CH2) | 33.5 |
| 16 (CH) | 75.1 |
| 17 (CH) | 62.3 |
| 18 (CH3) | 14.7 |
| 19 (CH3) | 15 |
| 20 (C) | 74.7 |
| 21 (CH3) | 26.6 |
| 22 (CH) | 71.5 |
| 23 (C) | 108 |
| 24 (CH) | 49.2 |
| 25 (CH) | 42.4 |
| 26 (C) | 178.1 |
| 27 (CH3) | 13.9 |
| 28 (CH3) | 12 |
| 3a (CH3) | 56.9 |
