Spektraris NMR
Aquoside B
Common Name: Aquoside B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H54O13/c1-6-28(2,40)10-7-19-29(3)11-9-20(43-27-25(39)23(37)22(36)17(13-32)42-27)30(4,15-33)18(29)8-12-31(19,5)44-26-24(38)21(35)16(34)14-41-26/h6,16-27,32-40H,1,7-15H2,2-5H3/t16-,17+,18+,19+,20-,21-,22+,23-,24+,25+,26-,27-,28+,29-,30-,31+/m0/s1
InChIKey: InChIKey=VQBUDTNPBWKQNY-JSIYMBATSA-N
Formula: C31H54O13
Molecular Weight: 634.753878
Exact Mass: 634.356442
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Yoshimitsu, H., Nishida, M., Nohara, T. Chem Pharm Bull (2008) 56, 1009-12
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Labdanes; 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) | 38.5 |
| 2 (CH2) | 25.7 |
| 3 (CH) | 81.7 |
| 4 (C) | 43.5 |
| 5 (CH) | 47.5 |
| 6 (CH2) | 20.3 |
| 7 (CH2) | 40 |
| 8 (C) | 81.6 |
| 9 (CH) | 59.9 |
| 10 (C) | 39 |
| 11 (CH2) | 19.7 |
| 12 (CH2) | 46.3 |
| 13 (C) | 73.2 |
| 14 (CH) | 147.6 |
| 15 (CH2) | 111 |
| 16 (CH3) | 28.4 |
| 17 (CH3) | 22.1 |
| 18 (CH2) | 64.6 |
| 19 (CH3) | 13.3 |
| 20 (CH3) | 16.6 |
| 1' (CH) | 105.8 |
| 2' (CH) | 75.8 |
| 3' (CH) | 78.7 |
| 4' (CH) | 71.6 |
| 5' (CH) | 78.4 |
| 6' (CH2) | 62.8 |
| 1'' (CH) | 97.6 |
| 2'' (CH) | 72.9 |
| 3'' (CH) | 74.5 |
| 4'' (CH) | 69 |
| 5'' (CH2) | 65.7 |
