Spektraris NMR
7R,8R-epoxy-15‚,23Í-dihydroxy-12-oxo-3,4-secolanost-4(28),9(11),(20Z)(22)-trien-3,26-dioic acid
Common Name: 7R,8R-epoxy-15‚,23Í-dihydroxy-12-oxo-3,4-secolanost-4(28),9(11),(20Z)(22)-trien-3,26-dioic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H44O8/c1-16(2)20-14-25-31(39-25)22(28(20,5)10-9-26(35)38-8)15-23(33)29(6)21(13-24(34)30(29,31)7)17(3)11-19(32)12-18(4)27(36)37/h11,15,18-21,24-25,32,34H,1,9-10,12-14H2,2-8H3,(H,36,37)/b17-11-/t18?,19?,20-,21+,24+,25+,28-,29-,30+,31-/m0/s1
InChIKey: InChIKey=NIGRBWYNYOEGOL-NOXGGFABSA-N
Formula: C31H44O8
Molecular Weight: 544.677445
Exact Mass: 544.303618
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Yoshikawa, K., Nishimura, N., Bando, S., Arihara, S., Matsumura, E., Katayama, S. J Nat Prod (2002) 65, 548-52
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lanostanes; 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) | 37.4 |
| 2 (CH2) | 30.1 |
| 3 (C) | 173.9 |
| 4 (C) | 145.5 |
| 5 (CH) | 44.2 |
| 6 (CH2) | 27.8 |
| 7 (CH) | 63.9 |
| 8 (C) | 67 |
| 9 (C) | 163.6 |
| 10 (C) | 44.2 |
| 11 (CH) | 130.4 |
| 12 (C) | 203 |
| 13 (C) | 60.3 |
| 14 (C) | 53.8 |
| 15 (CH) | 76.5 |
| 16 (CH2) | 40.3 |
| 17 (CH) | 47.1 |
| 18 (CH3) | 19.8 |
| 19 (CH3) | 24.1 |
| 20 (C) | 141.7 |
| 21 (CH3) | 19.8 |
| 22 (CH) | 127 |
| 23 (CH) | 76 |
| 24 (CH2) | 37.2 |
| 25 (CH) | 35 |
| 26 (CH3) | 16.1 |
| 27 (C) | 179.9 |
| 28 (CH2) | 115.6 |
| 29 (CH3) | 23.6 |
| 30 (CH3) | 21.4 |
| 3a (CH3) | 51.7 |
