Spektraris NMR
2,3-seco-22.29-Lactone-oleane-12-ene-2,3-dioic acid 3-methyl ester
Common Name: 2,3-seco-22.29-Lactone-oleane-12-ene-2,3-dioic acid 3-methyl ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H46O6/c1-26(2,24(34)36-8)20-11-12-31(7)21(29(20,5)17-23(32)33)10-9-18-19-15-27(3)16-22(37-25(27)35)28(19,4)13-14-30(18,31)6/h9,19-22H,10-17H2,1-8H3,(H,32,33)/t19-,20-,21+,22-,27-,28+,29-,30+,31+/m0/s1
InChIKey: InChIKey=QZBDEVOGZSLFDG-XGDWWMEPSA-N
Formula: C31H46O6
Molecular Weight: 514.694517
Exact Mass: 514.329439
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Duan, H.Q., Takaishi, Y., Momota, H., Ohmoto, Y., Taki, T., Tori, M., Takaoka, S., Jia, Y.F., Li, D. Tetrahedron (2001) 57, 8413-24
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) | 41.5 |
| 2 (C) | 175.2 |
| 3 (C) | 180.3 |
| 4 (C) | 46 |
| 5 (CH) | 48.9 |
| 6 (CH2) | 20.7 |
| 7 (CH2) | 32.1 |
| 8 (C) | 39.3 |
| 9 (CH) | 39.4 |
| 10 (C) | 41.6 |
| 11 (CH2) | 23.9 |
| 12 (CH) | 124.6 |
| 13 (C) | 140.1 |
| 14 (C) | 43.3 |
| 15 (CH2) | 24.4 |
| 16 (CH2) | 25.3 |
| 17 (C) | 35.4 |
| 18 (CH) | 43.6 |
| 19 (CH2) | 39.8 |
| 20 (C) | 39.6 |
| 21 (CH2) | 33.9 |
| 22 (CH) | 83.2 |
| 23 (CH3) | 28.5 |
| 24 (CH3) | 23.4 |
| 25 (CH3) | 19.2 |
| 26 (CH3) | 17.2 |
| 27 (CH3) | 23.7 |
| 28 (CH3) | 25.2 |
| 29 (C) | 182.4 |
| 30 (CH3) | 20.7 |
| 3a (CH3) | 52.2 |
