Spektraris NMR
2b,3b-epoxy-4-acetyl-5a,8,10-triisobutyryl-1,11-didydroxybisabolene
Common Name: 2b,3b-epoxy-4-acetyl-5a,8,10-triisobutyryl-1,11-didydroxybisabolene
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H46O11/c1-13(2)25(32)37-18(12-19(28(9,10)35)38-26(33)14(3)4)16(7)20-21(31)23-29(11,40-23)24(36-17(8)30)22(20)39-27(34)15(5)6/h13-15,18-24,31,35H,7,12H2,1-6,8-11H3/t18?,19?,20-,21-,22-,23-,24-,29-/m0/s1
InChIKey: InChIKey=DWPSFGXEANDQTF-HQDNGXCOSA-N
Formula: C29H46O11
Molecular Weight: 570.67007
Exact Mass: 570.304012
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Su, B.N., Zhu, Q.X., Jia, Z.J. Phytochemistry (2000) 53, 1103-8
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Bisabolanes; 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) | 66.7 |
| 2 (CH) | 62.6 |
| 3 (C) | 57.2 |
| 4 (CH) | 71.5 |
| 5 (CH) | 70 |
| 6 (CH) | 43.6 |
| 7 (C) | 141.9 |
| 8 (CH) | 73.5 |
| 9 (CH2) | 34.6 |
| 10 (CH) | 74.9 |
| 11 (C) | 72.4 |
| 12 (CH3) | 25.9 |
| 13 (CH3) | 26.1 |
| 14 (CH2) | 116.2 |
| 15 (CH3) | 23.9 |
| 4a (C) | 170 |
| 4b (CH3) | 20.4 |
| 5a (C) | 175 |
| 5b (CH) | 33.8 |
| 5c (CH3) | 18.6 |
| 5ba (CH3) | 18.9 |
| 8a (C) | 176.4 |
| 8b (CH) | 33.9 |
| 8c (CH3) | 18.7 |
| 8ba (CH3) | 19 |
| 10a (C) | 176.2 |
| 10b (CH) | 34.1 |
| 10c (CH3) | 18.8 |
| 10ba (CH3) | 19.2 |
