Spektraris NMR
Munronoside IV
Common Name: Munronoside IV
Synonyms: Munronoside IV
CAS Registry Number:
InChI: InChI=1S/C50H80O21/c1-21-32(55)35(58)37(60)43(66-21)64-19-29-34(57)40(70-45-38(61)36(59)33(56)28(18-51)68-45)39(62)44(69-29)65-20-48(6)30-10-9-26-25(47(30,5)14-13-31(48)54)12-16-49(7)24(11-15-50(26,49)8)23-17-27(53)41(67-22(2)52)46(3,4)71-42(23)63/h9,21,23-25,27-41,43-45,51,53-62H,10-20H2,1-8H3/t21-,23-,24-,25-,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37+,38+,39+,40-,41-,43+,44+,45-,47+,48+,49-,50+/m0/s1
InChIKey: InChIKey=LFTRFZNVXLFCTA-KGWPTKODSA-N
Formula: C50H80O21
Molecular Weight: 1017.159559
Exact Mass: 1016.51921
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Cai, X.H., Du, Z.Z., Luo, X.D. Helv Chim Acta (2007) 90, 1980-6
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Tirucallanes; 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) | 38.6 |
| 2 (CH2) | 29.2 |
| 3 (CH) | 81.4 |
| 4 (C) | 42.9 |
| 5 (CH) | 53.5 |
| 6 (CH2) | 24.7 |
| 7 (CH) | 119.2 |
| 8 (C) | 146.4 |
| 9 (CH) | 48.6 |
| 10 (C) | 35.9 |
| 11 (CH2) | 18.8 |
| 12 (CH2) | 31.9 |
| 13 (C) | 44.8 |
| 14 (C) | 51.5 |
| 15 (CH2) | 34.8 |
| 16 (CH2) | 25.3 |
| 17 (CH) | 48.4 |
| 18 (CH3) | 23.8 |
| 19 (CH3) | 14.5 |
| 20 (CH) | 41.4 |
| 21 (C) | 180.5 |
| 22 (CH2) | 32.2 |
| 23 (CH) | 76.6 |
| 24 (CH) | 79.6 |
| 25 (C) | 72.1 |
| 26 (CH3) | 25.5 |
| 27 (CH3) | 27.5 |
| 28 (CH3) | 23.1 |
| 29 (CH2) | 71.9 |
| 30 (CH3) | 27.8 |
| 1' (CH) | 101.9 |
| 2' (CH) | 77.4 |
| 3' (CH) | 82.8 |
| 4' (CH) | 71 |
| 5' (CH) | 78 |
| 6' (CH2) | 67.4 |
| 1'' (CH) | 105.3 |
| 2'' (CH) | 78.2 |
| 3'' (CH) | 75.6 |
| 4'' (CH) | 77.8 |
| 5'' (CH) | 72.4 |
| 6'' (CH2) | 61.9 |
| 1''' (CH) | 102 |
| 2''' (CH) | 73.9 |
| 3''' (CH) | 72.3 |
| 4''' (CH) | 70.3 |
| 5''' (CH) | 69.7 |
| 6''' (CH3) | 18.2 |
| 24a (C) | 172.3 |
| 24b (CH3) | 20.9 |
