Spektraris NMR
Guajadial
Common Name: Guajadial
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H34O5/c1-17-10-11-23-24(18-8-6-5-7-9-18)25-27(34)20(15-31)26(33)21(16-32)28(25)35-30(23,4)13-12-22-19(17)14-29(22,2)3/h5-9,15-16,19,22-24,33-34H,1,10-14H2,2-4H3/t19-,22+,23-,24-,30+/m1/s1
InChIKey: InChIKey=NSFVENNIBGTQJE-KDDNSNKDSA-N
Formula: C30H34O5
Molecular Weight: 474.589087
Exact Mass: 474.240624
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Yang, X.L., Hsieh, K.L., Liu, J.K. Org Lett (2007) 9, 5135-8
Species:
Notes: Family : Terpenoids, Type : Merosesquiterpenoids, Group : Caryophyllanes; 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) | 53.2 |
| 2 (CH2) | 22.2 |
| 3 (CH2) | 37.1 |
| 4 (C) | 84.3 |
| 5 (CH) | 43.4 |
| 6 (CH2) | 30.4 |
| 7 (CH2) | 35.4 |
| 8 (C) | 150.7 |
| 9 (CH) | 41.3 |
| 10 (CH2) | 36.7 |
| 11 (C) | 33.8 |
| 12 (CH3) | 30.3 |
| 13 (CH3) | 22 |
| 14 (CH3) | 21.2 |
| 15 (CH2) | 110.2 |
| 1' (CH) | 43.4 |
| 2' (C) | 105.5 |
| 3' (C) | 163.4 |
| 4' (C) | 104.1 |
| 5' (C) | 168.3 |
| 6' (C) | 104.3 |
| 7' (C) | 169.5 |
| 1'' (C) | 143.7 |
| 2'' (CH) | 128.7 |
| 3'' (CH) | 127.9 |
| 4'' (CH) | 126.2 |
| 5'' (CH) | 127.9 |
| 6'' (CH) | 128.7 |
| 4'a (CH) | 192.1 |
| 6'a (CH) | 191.5 |
