Spektraris NMR
Kandovanol ester A
Common Name: Kandovanol ester A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H42O11/c1-16-14-33(40)24(25(16)43-19(4)36)27(44-28(37)20-11-9-8-10-12-20)32(15-41-17(2)34)22(42-18(3)35)13-21-23(30(21,5)6)26(32)31(7,39)29(33)38/h8-12,16,21-27,39-40H,13-15H2,1-7H3/t16-,21-,22+,23-,24+,25-,26-,27+,31-,32+,33+/m0/s1
InChIKey: InChIKey=CMOQMLYACDHGNV-JGLJGXJGSA-N
Formula: C33H42O11
Molecular Weight: 614.68125
Exact Mass: 614.272712
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Zahid, M., Husani, S.R., Abbas, M., Pan, Y.J., Jassbi, A.R., Asim, M., Parvez, M., Voelter, W., Ahmad, V.U. Helv Chim Acta (2001) 84, 1980-8
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Lathyranes; 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) | 46.6 |
| 2 (CH) | 35.7 |
| 3 (CH) | 78.3 |
| 4 (CH) | 50.8 |
| 5 (CH) | 69.1 |
| 6 (C) | 47.5 |
| 7 (CH) | 70.6 |
| 8 (CH2) | 22.9 |
| 9 (CH) | 20.1 |
| 10 (C) | 19.3 |
| 11 (CH) | 22.8 |
| 12 (CH) | 41.9 |
| 13 (C) | 79.6 |
| 14 (C) | 209.9 |
| 15 (C) | 84.3 |
| 16 (CH3) | 15.4 |
| 17 (CH2) | 61.7 |
| 18 (CH3) | 22 |
| 19 (CH3) | 20.2 |
| 20 (CH3) | 28.5 |
| 3a (C) | 170.7 |
| 3b (CH3) | 21.3 |
| 5a (C) | 164.9 |
| 5b (C) | 129.7 |
| 5c (CH) | 129.7 |
| 5d (CH) | 128.3 |
| 5e (CH) | 133.3 |
| 5f (CH) | 128.3 |
| 5g (CH) | 129.7 |
| 7a (C) | 170.5 |
| 7b (CH3) | 21.1 |
| 17a (C) | 169.5 |
| 17b (CH3) | 20.7 |
