Spektraris NMR
Tupichigenin Aa
Common Name: Tupichigenin Aa
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H48O9/c1-17-8-13-33(38-16-17)18(2)27-25(42-33)14-24-22-9-12-32(37)15-26(39-19(3)34)28(40-20(4)35)29(41-21(5)36)31(32,7)23(22)10-11-30(24,27)6/h18,22-29,37H,1,8-16H2,2-7H3/t18-,22+,23-,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+/m0/s1
InChIKey: InChIKey=FNFPRXDTKCJEJB-GMUBKUCRSA-N
Formula: C33H48O9
Molecular Weight: 588.730085
Exact Mass: 588.329833
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) | 73.3 |
| 2 (CH) | 67.6 |
| 3 (CH) | 70.2 |
| 4 (CH2) | 39.8 |
| 5 (C) | 75 |
| 6 (CH2) | 36.5 |
| 7 (CH2) | 30 |
| 8 (CH) | 34.7 |
| 9 (CH) | 45.9 |
| 10 (C) | 45.6 |
| 11 (CH2) | 21.8 |
| 12 (CH2) | 40.4 |
| 13 (C) | 40.5 |
| 14 (CH) | 55.8 |
| 15 (CH2) | 32.1 |
| 16 (CH) | 81.3 |
| 17 (CH) | 63 |
| 18 (CH3) | 16.4 |
| 19 (CH3) | 12.7 |
| 20 (CH) | 41.9 |
| 21 (CH3) | 15 |
| 22 (C) | 109.5 |
| 23 (CH2) | 34.7 |
| 24 (CH2) | 30 |
| 25 (C) | 144.4 |
| 26 (CH2) | 65 |
| 27 (CH2) | 108.8 |
| 1a (C) | 170.4 |
| 1b (CH3) | 21.1 |
| 2a (C) | 170.2 |
| 2b (CH3) | 20.8 |
| 3a (C) | 169.8 |
| 3b (CH3) | 20.7 |
