Spektraris NMR
12b-Hydroxy-1,10-seco-withametelin B
Common Name: 12b-Hydroxy-1,10-seco-withametelin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H36O6/c1-14-16-6-5-7-25(30)33-22(16)10-18-17(14)11-24(29)28(4)20(18)8-9-21(28)19-13-32-27(3)12-23(19)34-26(31)15(27)2/h5-6,17-24,29H,2,7-13H2,1,3-4H3/t17-,18-,19+,20+,21-,22-,23-,24-,27-,28+/m1/s1
InChIKey: InChIKey=KPKHBVCOOBDWBC-CERXFINOSA-N
Formula: C28H36O6
Molecular Weight: 468.582902
Exact Mass: 468.251189
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Pan, Y., Wang, X., Hu, X. J Nat Prod (2007) 70, 1127-32
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) | 172.5 |
| 2 (CH2) | 35.5 |
| 3 (CH) | 117.6 |
| 4 (CH) | 129.1 |
| 5 (C) | 125.8 |
| 6 (CH) | 73 |
| 7 (CH2) | 35.5 |
| 8 (CH) | 31.9 |
| 9 (CH) | 46 |
| 10 (C) | 140.8 |
| 11 (CH2) | 32.7 |
| 12 (CH) | 77.7 |
| 13 (C) | 48.5 |
| 14 (CH) | 52.5 |
| 15 (CH2) | 22.7 |
| 16 (CH2) | 26.7 |
| 17 (CH) | 49.2 |
| 18 (CH3) | 7.5 |
| 19 (CH3) | 15.6 |
| 20 (CH) | 38.3 |
| 21 (CH2) | 61.7 |
| 22 (CH) | 73 |
| 23 (CH2) | 33.9 |
| 24 (C) | 69.1 |
| 25 (C) | 138.8 |
| 26 (C) | 165.2 |
| 27 (CH2) | 130.1 |
| 28 (CH3) | 25.7 |
