Spektraris NMR
Munronoside I
Common Name: Munronoside I
Synonyms: Munronoside I
CAS Registry Number:
InChI: InChI=1S/C48H76O20/c1-20-30(52)33(55)35(57)41(64-20)62-18-27-32(54)38(67-43-36(58)34(56)31(53)26(17-49)65-43)37(59)42(66-27)63-19-46(5)28-9-8-24-23(45(28,4)13-12-29(46)51)11-15-47(6)22(10-14-48(24,47)7)21-16-25(50)39(60)44(2,3)68-40(21)61/h8,20-23,25-28,30-39,41-43,49-50,52-60H,9-19H2,1-7H3/t20-,21-,22-,23-,25+,26+,27+,28+,30-,31+,32+,33+,34-,35+,36+,37+,38-,39-,41+,42+,43-,45+,46+,47-,48+/m0/s1
InChIKey: InChIKey=KQIMADDSMVPYIJ-XLNWYRTHSA-N
Formula: C48H76O20
Molecular Weight: 973.106919
Exact Mass: 972.492995
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) | 40.7 |
| 2 (CH2) | 37.1 |
| 3 (C) | 217.7 |
| 4 (C) | 53.8 |
| 5 (CH) | 55.8 |
| 6 (CH2) | 24.7 |
| 7 (CH) | 119.3 |
| 8 (C) | 146.9 |
| 9 (CH) | 49.2 |
| 10 (C) | 36.5 |
| 11 (CH2) | 18.8 |
| 12 (CH2) | 32.1 |
| 13 (C) | 44.7 |
| 14 (C) | 51.5 |
| 15 (CH2) | 34.9 |
| 16 (CH2) | 26 |
| 17 (CH) | 48.4 |
| 18 (CH3) | 23.9 |
| 19 (CH3) | 14.2 |
| 20 (CH) | 41.5 |
| 21 (C) | 181.2 |
| 22 (CH2) | 31.6 |
| 23 (CH) | 76.4 |
| 24 (CH) | 78.8 |
| 25 (C) | 73.4 |
| 26 (CH3) | 25 |
| 27 (CH3) | 27.8 |
| 28 (CH3) | 20.7 |
| 29 (CH2) | 73.5 |
| 30 (CH3) | 28 |
| 1' (CH) | 102 |
| 2' (CH) | 77.6 |
| 3' (CH) | 81.4 |
| 4' (CH) | 71.1 |
| 5' (CH) | 78.1 |
| 6' (CH2) | 68 |
| 1'' (CH) | 104.5 |
| 2'' (CH) | 78.4 |
| 3'' (CH) | 75.9 |
| 4'' (CH) | 77.9 |
| 5'' (CH) | 72.2 |
| 6'' (CH2) | 62.3 |
| 1''' (CH) | 102.5 |
| 2''' (CH) | 73.8 |
| 3''' (CH) | 72 |
| 4''' (CH) | 70.9 |
| 5''' (CH) | 69.7 |
| 6''' (CH3) | 18.3 |
