Spektraris NMR
Tupichigenin Ab
Common Name: Tupichigenin Ab
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H46O8/c1-16-7-12-31(36-15-16)17(2)25-23(39-31)13-22-20-8-11-30(35)14-24(37-18(3)32)26(38-19(4)33)27(34)29(30,6)21(20)9-10-28(22,25)5/h17,20-27,34-35H,1,7-15H2,2-6H3/t17-,20+,21-,22-,23-,24+,25-,26+,27+,28-,29-,30-,31+/m0/s1
InChIKey: InChIKey=JMAKXSQISYEBED-WWJTVHSASA-N
Formula: C31H46O8
Molecular Weight: 546.693327
Exact Mass: 546.319268
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Pan, W.B., Chang, F.R., Wei, L.M., Wu, Y.C. J Nat Prod (2003) 66, 161-8
Species:
Notes: Family : Steroids, Type : Spirostanes; 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 (CH) | 73.8 |
| 2 (CH) | 69.4 |
| 3 (CH) | 69.9 |
| 4 (CH2) | 39.2 |
| 5 (C) | 74.1 |
| 6 (CH2) | 36.1 |
| 7 (CH2) | 28.1 |
| 8 (CH) | 34.6 |
| 9 (CH) | 44.8 |
| 10 (C) | 45 |
| 11 (CH2) | 20.9 |
| 12 (CH2) | 40 |
| 13 (C) | 40 |
| 14 (CH) | 55.3 |
| 15 (CH2) | 32.6 |
| 16 (CH) | 81 |
| 17 (CH) | 62.2 |
| 18 (CH3) | 15.8 |
| 19 (CH3) | 13 |
| 20 (CH) | 41.3 |
| 21 (CH3) | 14.3 |
| 22 (C) | 109.3 |
| 23 (CH2) | 34.2 |
| 24 (CH2) | 31.5 |
| 25 (C) | 143.9 |
| 26 (CH2) | 64.6 |
| 27 (CH2) | 108.7 |
| 2a (C) | 171.2 |
| 2b (CH3) | 20.8 |
| 3a (C) | 171 |
| 3b (CH3) | 20.5 |
