Spektraris NMR
Sapinmusaponin A
Common Name: Sapinmusaponin A
Synonyms: Sapinmusaponin A
CAS Registry Number:
InChI: InChI=1S/C42H72O13/c1-20(2)10-13-27(44)42(9,51)23-14-17-40(7)22(23)11-12-25-39(6)16-15-29(38(4,5)26(39)18-28(45)41(25,40)8)54-37-35(33(49)31(47)24(19-43)53-37)55-36-34(50)32(48)30(46)21(3)52-36/h10,21-37,43-51H,11-19H2,1-9H3/t21-,22+,23-,24+,25+,26-,27?,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40+,41-,42-/m0/s1
InChIKey: InChIKey=VKPBFUJAJUKRSV-DCECQOSESA-N
Formula: C42H72O13
Molecular Weight: 785.014906
Exact Mass: 784.497292
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Kuo, Y.H., Huang, H.C., Yang Kuo, L.M., Hsu, Y.W., Lee, K.H., Chang, F.R., Wu, Y.C. J Agric Food Chem (2005) 53, 4722-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Dammaranes; 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 (CH2) | 40.4 |
| 2 (CH2) | 27.45 |
| 3 (CH) | 90.03 |
| 4 (C) | 40.26 |
| 5 (CH) | 55.47 |
| 6 (CH2) | 29.1 |
| 7 (CH) | 75.94 |
| 8 (C) | 47.37 |
| 9 (CH) | 51.89 |
| 10 (C) | 37.88 |
| 11 (CH2) | 22.63 |
| 12 (CH2) | 26.34 |
| 13 (CH) | 43.88 |
| 14 (C) | 50.62 |
| 15 (CH2) | 35.54 |
| 16 (CH2) | 28.83 |
| 17 (CH) | 46.49 |
| 18 (CH3) | 10.45 |
| 19 (CH3) | 16.9 |
| 20 (C) | 78.81 |
| 21 (CH3) | 19.15 |
| 22 (CH) | 77.61 |
| 23 (CH2) | 31.05 |
| 24 (CH) | 123.21 |
| 25 (C) | 133.59 |
| 26 (CH3) | 26.03 |
| 27 (CH3) | 18.12 |
| 28 (CH3) | 28.39 |
| 29 (CH3) | 17.1 |
| 30 (CH3) | 16.69 |
| 1' (CH) | 105.57 |
| 2' (CH) | 78.96 |
| 3' (CH) | 79.5 |
| 4' (CH) | 72.17 |
| 5' (CH) | 77.61 |
| 6' (CH2) | 62.79 |
| 1'' (CH) | 101.85 |
| 2'' (CH) | 72.08 |
| 3'' (CH) | 72.04 |
| 4'' (CH) | 73.97 |
| 5'' (CH) | 69.98 |
| 6'' (CH3) | 17.98 |
