Spektraris NMR
3,4-Secolupa-4(23),20(29)-diene-3,28-dioic acid dimethyl ester
Common Name: 3,4-Secolupa-4(23),20(29)-diene-3,28-dioic acid dimethyl ester
Synonyms: 3,4-Secolupa-4(23),20(29)-diene-3,28-dioic acid dimethyl ester
CAS Registry Number:
InChI: InChI=1S/C32H50O4/c1-20(2)22-12-17-32(28(34)36-9)19-18-30(6)24(27(22)32)10-11-25-29(5,15-14-26(33)35-8)23(21(3)4)13-16-31(25,30)7/h22-25,27H,1,3,10-19H2,2,4-9H3/t22-,23-,24+,25+,27+,29-,30+,31+,32-/m0/s1
InChIKey: InChIKey=YNRWXJMYFNSSJG-KQPKBLAKSA-N
Formula: C32H50O4
Molecular Weight: 498.738206
Exact Mass: 498.37091
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Blas, B., Zapp, J., Becker, H. Phytochemistry (2004) 65, 127-37
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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) | 24.6 |
| 2 (CH2) | 32.9 |
| 3 (C) | 174.5 |
| 4 (C) | 147.5 |
| 5 (CH) | 40.8 |
| 6 (CH2) | 28.4 |
| 7 (CH2) | 34.1 |
| 8 (C) | 40.4 |
| 9 (CH) | 50.4 |
| 10 (C) | 39.3 |
| 11 (CH2) | 21.5 |
| 12 (CH2) | 25.5 |
| 13 (CH) | 38.3 |
| 14 (C) | 42.8 |
| 15 (CH2) | 30.6 |
| 16 (CH2) | 32.1 |
| 17 (C) | 56.6 |
| 18 (CH) | 46.9 |
| 19 (CH) | 49.4 |
| 20 (C) | 150.4 |
| 21 (CH2) | 29.7 |
| 22 (CH2) | 36.9 |
| 23 (CH2) | 113.3 |
| 24 (CH3) | 23.2 |
| 25 (CH3) | 20.1 |
| 26 (CH3) | 15.9 |
| 27 (CH3) | 14.6 |
| 28 (C) | 176 |
| 29 (CH2) | 109.6 |
| 30 (CH3) | 19.4 |
| 3a (CH3) | 51.4 |
| 28a (CH3) | 51.2 |
