Spektraris NMR
rotundioic acid
Common Name: rotundioic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H46O6/c1-17-9-14-30(24(34)35)16-15-26(3)18(22(30)29(17,6)36)7-8-19-25(2)12-11-21(31)28(5,23(32)33)20(25)10-13-27(19,26)4/h7,17,19-22,31,36H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,19-,20-,21+,22-,25-,26-,27-,28+,29-,30+/m1/s1
InChIKey: InChIKey=UIEGOKVPCRANSU-LPTRQSICSA-N
Formula: C30H46O6
Molecular Weight: 502.683781
Exact Mass: 502.329439
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Nakatani M., Miyazaki Y., Iwashita T., Naoki H., Hase T. Phytochemistry (1989) 28, 1479
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) | 38.5 |
| 2 (CH2) | 26.9 |
| 3 (CH) | 73.3 |
| 4 (C) | 52.2 |
| 5 (CH) | 49.6 |
| 6 (CH2) | 19.5 |
| 7 (CH2) | 34.5 |
| 8 (C) | 39.8 |
| 9 (CH) | 45.9 |
| 10 (C) | 36.8 |
| 11 (CH2) | 24.1 |
| 12 (CH) | 125.6 |
| 13 (C) | 137.6 |
| 14 (C) | 40 |
| 15 (CH2) | 31.1 |
| 16 (CH2) | 25.4 |
| 17 (C) | 45.7 |
| 18 (CH) | 52.3 |
| 19 (C) | 70.4 |
| 20 (CH) | 39.8 |
| 21 (CH2) | 24.8 |
| 22 (CH2) | 36.1 |
| 23 (C) | 178.2 |
| 24 (CH3) | 9.8 |
| 25 (CH3) | 13.8 |
| 26 (CH3) | 14.4 |
| 27 (CH3) | 24.6 |
| 28 (C) | 178.3 |
| 29 (CH3) | 26.9 |
| 30 (CH3) | 14.8 |
