Spektraris NMR
Valepotriate
Common Name: Valepotriate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1
InChIKey: InChIKey=BDIAUFOIMFAIPU-KVJIRVJXSA-N
Formula: C22H30O8
Molecular Weight: 422.469652
Exact Mass: 422.194068
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) | 92.5 |
| 3 (CH) | 148.4 |
| 4 (C) | 108.4 |
| 5 (C) | 140.9 |
| 6 (CH) | 118.6 |
| 7 (CH) | 83 |
| 8 (C) | 64.1 |
| 9 (CH) | 43 |
| 10 (CH2) | 47.9 |
| 11 (CH2) | 60.8 |
| 1a (C) | 170.9 |
| 1b (CH2) | 43 |
| 1c (CH) | 25.5 |
| 1d (CH3) | 22.2 |
| 1e (CH3) | 22.2 |
| 7a (C) | 170.2 |
| 7b (CH2) | 43.3 |
| 7c (CH) | 25.8 |
| 7d (CH3) | 22.3 |
| 7e (CH3) | 22.3 |
| 11a (C) | 172.4 |
| 11b (CH3) | 20.9 |
