Spektraris NMR
madecassoside
Common Name: madecassoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46-,47-,48+/m1/s1
InChIKey: InChIKey=BNMGUJRJUUDLHW-HCZMHFOYSA-N
Formula: C48H78O20
Molecular Weight: 975.1228
Exact Mass: 974.508645
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Du, Q.Z., Jerz, G., Chen, P., Winterhalter, P. Journal of Liquid Chromatography & Related Technologie (2004) 27, 2201-15
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 50.4 |
| 2 (CH) | 69.7 |
| 3 (CH) | 78.3 |
| 4 (C) | 44.8 |
| 5 (CH) | 48 |
| 6 (CH) | 68.5 |
| 7 (CH2) | 41.3 |
| 8 (C) | 38.5 |
| 9 (CH) | 48 |
| 10 (C) | 40.2 |
| 11 (CH2) | 24.6 |
| 12 (CH) | 127.4 |
| 13 (C) | 138.7 |
| 14 (C) | 43.9 |
| 15 (CH2) | 29.3 |
| 16 (CH2) | 25.4 |
| 17 (C) | 48 |
| 18 (CH) | 54.2 |
| 19 (CH) | 40.2 |
| 20 (CH) | 40.5 |
| 21 (CH2) | 31.8 |
| 22 (CH2) | 37.6 |
| 23 (CH2) | 66.1 |
| 24 (CH3) | 15.3 |
| 25 (CH3) | 17.6 |
| 26 (CH3) | 19.5 |
| 27 (CH3) | 24 |
| 28 (C) | 178.1 |
| 29 (CH3) | 17.8 |
| 30 (CH3) | 21.5 |
| 1' (CH) | 96 |
| 2' (CH) | 73.8 |
| 3' (CH) | 78.1 |
| 4' (CH) | 71.3 |
| 5' (CH) | 77.9 |
| 6' (CH2) | 69.8 |
| 1'' (CH) | 104.5 |
| 2'' (CH) | 75.3 |
| 3'' (CH) | 76.7 |
| 4'' (CH) | 79.7 |
| 5'' (CH) | 76.9 |
| 6'' (CH2) | 62 |
| 1''' (CH) | 102.9 |
| 2''' (CH) | 72.5 |
| 3''' (CH) | 72.3 |
| 4''' (CH) | 73.9 |
| 5''' (CH) | 70.7 |
| 6''' (CH3) | 17.8 |
