Spektraris NMR
4a-acetyl-2b,5a,8-triisobutyryl-1b,3a,10,11-tetrahydroxybisabolene
Common Name: 4a-acetyl-2b,5a,8-triisobutyryl-1b,3a,10,11-tetrahydroxybisabolene
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H48O12/c1-13(2)25(33)39-18(12-19(31)28(9,10)36)16(7)20-21(32)23(41-27(35)15(5)6)29(11,37)24(38-17(8)30)22(20)40-26(34)14(3)4/h13-15,18-24,31-32,36-37H,7,12H2,1-6,8-11H3/t18?,19?,20-,21-,22-,23-,24-,29+/m0/s1
InChIKey: InChIKey=IHWWWNHKYBLZGD-MEBVVYFOSA-N
Formula: C29H48O12
Molecular Weight: 588.685356
Exact Mass: 588.314577
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) | 65.6 |
| 2 (CH) | 76.1 |
| 3 (C) | 74 |
| 4 (CH) | 71.7 |
| 5 (CH) | 70.4 |
| 6 (CH) | 40.8 |
| 7 (C) | 141.1 |
| 8 (CH) | 77.5 |
| 9 (CH2) | 35.5 |
| 10 (CH) | 75 |
| 11 (C) | 72.6 |
| 12 (CH3) | 23.2 |
| 13 (CH3) | 25.9 |
| 14 (CH2) | 118.2 |
| 15 (CH3) | 22.8 |
| 2a (C) | 175.2 |
| 2b (CH) | 34.2 |
| 2c (CH3) | 18.6 |
| 2ba (CH3) | 19.1 |
| 4a (C) | 169.8 |
| 4b (CH3) | 20.6 |
| 5a (C) | 176.4 |
| 5b (CH) | 34.2 |
| 5c (CH3) | 18.9 |
| 5ba (CH3) | 19.2 |
| 8a (C) | 176.9 |
| 8b (CH) | 34.3 |
| 8c (CH3) | 19 |
| 8ba (CH3) | 19.4 |
