Spektraris NMR
Celastranhydride
Common Name: Celastranhydride
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H36O5/c1-24-9-10-25(2,23(31)32-6)16-20(24)28(5)14-12-26(3)18-15-21(29)33-22(30)17(18)7-8-19(26)27(28,4)13-11-24/h7-8,15,20H,9-14,16H2,1-6H3/t20-,24-,25-,26+,27-,28+/m1/s1
InChIKey: InChIKey=AFYNUVCDKLFCAU-PTDFUWQFSA-N
Formula: C28H36O5
Molecular Weight: 452.583497
Exact Mass: 452.256274
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Gamlath C.B., Gunatilaka A.A.L., Tezuka Y., Kikuchi T. Tetrahedron Lett (1988) 29, 109
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Miscellanea; 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 (CH) | 109.5 |
| 2 (C) | 174.5 |
| 4 (C) | 168 |
| 5 (C) | 115.4 |
| 6 (CH) | 141.3 |
| 7 (CH) | 117.4 |
| 8 (C) | 161.3 |
| 9 (C) | 42.7 |
| 10 (C) | 160.3 |
| 11 (CH2) | 33.5 |
| 12 (CH2) | 29.3 |
| 13 (C) | 39 |
| 14 (C) | 45.8 |
| 15 (CH2) | 28.6 |
| 16 (CH2) | 36.3 |
| 17 (C) | 30.6 |
| 18 (CH) | 44.4 |
| 19 (CH2) | 30.9 |
| 20 (C) | 40.5 |
| 21 (CH2) | 29.8 |
| 22 (CH2) | 34.7 |
| 25 (CH3) | 37.9 |
| 26 (CH3) | 22.6 |
| 27 (CH3) | 18.6 |
| 28 (CH3) | 31.6 |
| 29 (C) | 178.7 |
| 30 (CH3) | 32.7 |
| 29a (CH3) | 51.6 |
