Spektraris NMR
Dihydrovaltrate
Common Name: Dihydrovaltrate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1
InChIKey: InChIKey=PHHROXLDZHUIGO-PNBTUHDLSA-N
Formula: C22H32O8
Molecular Weight: 424.485533
Exact Mass: 424.209718
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Huang, B.K., Qin, L.P., Liu, Y.M., Zhang, Q.Y., Zheng, H.C. Chem Nat Compd (2009) 45, 363-6
Species:
Notes: Family : Terpenoids, Type : Monoterpenoids, Group : Iridoids; 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) | 88.4 |
| 3 (CH) | 142.2 |
| 4 (C) | 110.8 |
| 5 (CH) | 32.5 |
| 6 (CH2) | 35.1 |
| 7 (CH) | 76.7 |
| 8 (C) | 64.1 |
| 9 (CH) | 39.5 |
| 10 (CH2) | 48.7 |
| 11 (CH2) | 63.3 |
| 1a (C) | 171.1 |
| 1b (CH2) | 43.2 |
| 1c (CH) | 25.5 |
| 1d (CH3) | 22.3 |
| 1e (CH3) | 22.3 |
| 7a (C) | 169.8 |
| 7b (CH3) | 21 |
| 11a (C) | 173 |
| 11b (CH2) | 43.3 |
| 11c (CH) | 25.7 |
| 11d (CH3) | 22.3 |
| 11e (CH3) | 22.3 |
