Spektraris NMR
(-)-Jaborotetrol
Common Name: (-)-Jaborotetrol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O8/c1-13-14(2)23(31)35-21(13)22-15(3)26(32)10-8-17-16-11-20(30)27(33)9-6-7-19(29)24(27,4)18(16)12-28(34,36-22)25(17,26)5/h6-7,15-18,20-22,30,32-34H,8-12H2,1-5H3/t15-,16+,17+,18+,20-,21+,22+,24+,25+,26-,27+,28+/m1/s1
InChIKey: InChIKey=GWBUBPCRQXECKY-SUBYABPISA-N
Formula: C28H38O8
Molecular Weight: 502.597593
Exact Mass: 502.256668
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Fajardo, V., Podesta, F., Shamma, M., Freyer, A.J. J Nat Prod (1991) 54, 554-63
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) | 203.99 |
| 2 (CH) | 128.08 |
| 3 (CH) | 142.02 |
| 4 (CH2) | 32.39 |
| 5 (C) | 77.79 |
| 6 (CH) | 73.72 |
| 7 (CH2) | 29.81 |
| 8 (CH) | 29.44 |
| 9 (CH) | 38.18 |
| 10 (C) | 51.41 |
| 11 (CH2) | 35.59 |
| 12 (C) | 102.13 |
| 13 (C) | 47.63 |
| 14 (CH) | 45.61 |
| 15 (CH2) | 22.66 |
| 16 (CH2) | 35.03 |
| 17 (C) | 77.33 |
| 18 (CH3) | 10.51 |
| 19 (CH3) | 15.62 |
| 20 (CH) | 35.13 |
| 21 (CH3) | 12.13 |
| 22 (CH) | 68.89 |
| 23 (CH) | 82.73 |
| 24 (C) | 156.63 |
| 25 (C) | 124.93 |
| 26 (C) | 175.91 |
| 27 (CH3) | 8.32 |
| 28 (CH3) | 12.13 |
