Spektraris NMR
3,4-Secofriedelane-3-oic acid
Common Name: 3,4-Secofriedelane-3-oic acid
Synonyms: 3,4-Secofriedelane-3-oic acid
CAS Registry Number:
InChI: InChI=1S/C30H52O2/c1-9-26(4)13-12-22-28(6,21(26)10-11-24(31)32)17-19-30(8)23-20-25(2,3)14-15-27(23,5)16-18-29(22,30)7/h21-23H,9-20H2,1-8H3,(H,31,32)/t21-,22+,23-,26+,27-,28+,29-,30+/m1/s1
InChIKey: InChIKey=BFSGNXOBYJTARW-RKIYCPPPSA-N
Formula: C30H52O2
Molecular Weight: 444.733806
Exact Mass: 444.396731
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Katakaga, J., Tetsumi, T., Hasegawa, H., Iida, T., Katai, M, Natural Medicines (2000) 54, 18-21
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Friedelanes; 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) | 21.1 |
| 2 (CH2) | 37.1 |
| 3 (C) | 176.9 |
| 4 (CH2) | 39 |
| 5 (C) | 36.1 |
| 6 (CH2) | 39.1 |
| 7 (CH2) | 18.1 |
| 8 (CH) | 53 |
| 9 (C) | 37.9 |
| 10 (CH) | 59.8 |
| 11 (CH2) | 35.3 |
| 12 (CH2) | 30.2 |
| 13 (C) | 38.3 |
| 14 (C) | 39.6 |
| 15 (CH2) | 32.3 |
| 16 (CH2) | 36.1 |
| 17 (C) | 30 |
| 18 (CH) | 42.9 |
| 19 (CH2) | 35.2 |
| 20 (C) | 28.2 |
| 21 (CH2) | 32.9 |
| 22 (CH2) | 39.3 |
| 23 (CH3) | 7.6 |
| 24 (CH3) | 19.4 |
| 25 (CH3) | 18 |
| 26 (CH3) | 20.2 |
| 27 (CH3) | 18.8 |
| 28 (CH3) | 32.1 |
| 29 (CH3) | 35 |
| 30 (CH3) | 31.9 |
