Spektraris NMR
Munronoside III
Common Name: Munronoside III
Synonyms: Munronoside III
CAS Registry Number:
InChI: InChI=1S/C50H78O21/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/h9,21,23-25,27-30,32-41,43-45,51,53,55-62H,10-20H2,1-8H3/t21-,23-,24-,25-,27+,28+,29+,30+,32-,33+,34+,35+,36-,37+,38+,39+,40-,41-,43+,44+,45-,47+,48+,49-,50+/m0/s1
InChIKey: InChIKey=IXKZUMCIRBPGET-AAIKZNCYSA-N
Formula: C50H78O21
Molecular Weight: 1015.143677
Exact Mass: 1014.50356
NMR Solvent: C5D5N
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) | 39.5 |
| 2 (CH2) | 36.7 |
| 3 (C) | 214.9 |
| 4 (C) | 53.2 |
| 5 (CH) | 55 |
| 6 (CH2) | 24.2 |
| 7 (CH) | 118.7 |
| 8 (C) | 145.9 |
| 9 (CH) | 48.2 |
| 10 (C) | 35.6 |
| 11 (CH2) | 18.8 |
| 12 (CH2) | 31.5 |
| 13 (C) | 44.1 |
| 14 (C) | 50.8 |
| 15 (CH2) | 34.3 |
| 16 (CH2) | 25.5 |
| 17 (CH) | 47.7 |
| 18 (CH3) | 23.5 |
| 19 (CH3) | 13.8 |
| 20 (CH) | 41.1 |
| 21 (C) | 178.4 |
| 22 (CH2) | 32.1 |
| 23 (CH) | 76.6 |
| 24 (CH) | 79.5 |
| 25 (C) | 71.3 |
| 26 (CH3) | 25.9 |
| 27 (CH3) | 28.4 |
| 28 (CH3) | 20.8 |
| 29 (CH2) | 72.8 |
| 30 (CH3) | 27.6 |
| 1' (CH) | 102.6 |
| 2' (CH) | 76.9 |
| 3' (CH) | 82.2 |
| 4' (CH) | 71.3 |
| 5' (CH) | 78.5 |
| 6' (CH2) | 68.4 |
| 1'' (CH) | 105.7 |
| 2'' (CH) | 78.7 |
| 3'' (CH) | 76.6 |
| 4'' (CH) | 78.3 |
| 5'' (CH) | 72.8 |
| 6'' (CH2) | 62.6 |
| 1''' (CH) | 102.7 |
| 2''' (CH) | 74 |
| 3''' (CH) | 72.4 |
| 4''' (CH) | 71.3 |
| 5''' (CH) | 69.9 |
| 6''' (CH3) | 18.8 |
| 24a (C) | 171 |
| 24b (CH3) | 21 |
