Spektraris NMR
Rotungenoside
Common Name: Rotungenoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H58O10/c1-19-9-14-36(30(43)46-29-27(42)26(41)25(40)21(17-37)45-29)16-15-33(4)20(28(36)35(19,6)44)7-8-23-31(2)12-11-24(39)32(3,18-38)22(31)10-13-34(23,33)5/h7,19,21-29,37-42,44H,8-18H2,1-6H3/t19-,21-,22-,23-,24+,25-,26+,27-,28-,29+,31+,32-,33-,34-,35-,36+/m1/s1
InChIKey: InChIKey=LARPFJIXBULVPK-JYTSITMYSA-N
Formula: C36H58O10
Molecular Weight: 650.841105
Exact Mass: 650.402998
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Amimoto K., Yoshikawa K., Arihara S. Phytochemistry (1993) 33, 1475-80
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) | 39 |
| 2 (CH2) | 28.5 |
| 3 (CH) | 80.4 |
| 4 (C) | 43.2 |
| 5 (CH) | 56.6 |
| 6 (CH2) | 19.4 |
| 7 (CH2) | 34 |
| 8 (C) | 40.7 |
| 9 (CH) | 48 |
| 10 (C) | 37.2 |
| 11 (CH2) | 24.2 |
| 12 (CH) | 128.5 |
| 13 (C) | 139.3 |
| 14 (C) | 42.4 |
| 15 (CH2) | 29.3 |
| 16 (CH2) | 26.2 |
| 17 (C) | 48.7 |
| 18 (CH) | 54.5 |
| 19 (C) | 72.6 |
| 20 (CH) | 42.2 |
| 21 (CH2) | 26.8 |
| 22 (CH2) | 37.8 |
| 23 (CH3) | 13.7 |
| 24 (CH2) | 64.4 |
| 25 (CH3) | 16.3 |
| 26 (CH3) | 17.5 |
| 27 (CH3) | 24.7 |
| 28 (C) | 177.2 |
| 29 (CH3) | 27 |
| 30 (CH3) | 16.8 |
| 1' (CH) | 95.9 |
| 2' (CH) | 74.1 |
| 3' (CH) | 79.3 |
| 4' (CH) | 71.3 |
| 5' (CH) | 79 |
| 6' (CH2) | 62.4 |
