Spektraris NMR
Baibutoside
Common Name: Baibutoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C46H76O18/c1-39(2)26(62-37-32(28(51)22(50)17-58-37)63-38-35(55)46(57,19-48)20-59-38)9-11-45-18-44(45)13-12-41(5)33(43(7)10-8-27(64-43)40(3,4)56)21(49)15-42(41,6)25(44)14-23(34(39)45)60-36-31(54)30(53)29(52)24(16-47)61-36/h21-38,47-57H,8-20H2,1-7H3/t21-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35-,36+,37-,38-,41+,42-,43+,44-,45+,46+/m0/s1
InChIKey: InChIKey=QULIPINHPDRPQK-QUPPFMSLSA-N
Formula: C46H76O18
Molecular Weight: 917.086637
Exact Mass: 916.503166
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Calis, I., Koyunoglu, S., Yesilada, A., Brun, R., Ruedi, P., Tasdemir, D. Chem Biodivers (2006) 3, 923-9
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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) | 32.2 |
| 2 (CH2) | 30.2 |
| 3 (CH) | 88.5 |
| 4 (C) | 42.7 |
| 5 (CH) | 52.6 |
| 6 (CH) | 79.3 |
| 7 (CH2) | 34.5 |
| 8 (CH) | 45.4 |
| 9 (C) | 21.1 |
| 10 (C) | 28.9 |
| 11 (CH2) | 26.2 |
| 12 (CH2) | 33.4 |
| 13 (C) | 46.3 |
| 14 (C) | 45.1 |
| 15 (CH2) | 46.1 |
| 16 (CH) | 73.4 |
| 17 (CH) | 58.2 |
| 18 (CH3) | 21 |
| 19 (CH2) | 28.5 |
| 20 (C) | 87.3 |
| 21 (CH3) | 28.6 |
| 22 (CH2) | 34.9 |
| 23 (CH2) | 26.5 |
| 24 (CH) | 81.7 |
| 25 (C) | 71.3 |
| 26 (CH3) | 28.2 |
| 27 (CH3) | 27.1 |
| 28 (CH3) | 28.3 |
| 29 (CH3) | 16.6 |
| 30 (CH3) | 19.8 |
| 1' (CH) | 106.2 |
| 2' (CH) | 79.1 |
| 3' (CH) | 78.5 |
| 4' (CH) | 71.3 |
| 5' (CH2) | 66.8 |
| 1'' (CH) | 111.2 |
| 2'' (CH) | 78.3 |
| 3'' (C) | 80.7 |
| 4'' (CH2) | 75.8 |
| 5'' (CH2) | 66.2 |
| 1''' (CH) | 105.3 |
| 2''' (CH) | 75.7 |
| 3''' (CH) | 79.1 |
| 4''' (CH) | 71.9 |
| 5''' (CH) | 78.1 |
| 6''' (CH2) | 63.2 |
