Common Name: (Z)-2-Methyl-2-butenoic acid 2-[(1R)-2alpha,4alpha,5beta-trihydroxy-3alpha-(angeloyloxy)-4-methylcyclohexane-1alpha-yl]-3,6-dihydroxy-6-methyl-1-heptene-5-yl ester
Synonyms: (Z)-2-Methyl-2-butenoic acid 2-[(1R)-2alpha,4alpha,5beta-trihydroxy-3alpha-(angeloyloxy)-4-methylcyclohexane-1alpha-yl]-3,6-dihydroxy-6-methyl-1-heptene-5-yl ester
CAS Registry Number:
InChI: InChI=1S/C25H40O9/c1-9-13(3)22(29)33-19(24(6,7)31)12-17(26)15(5)16-11-18(27)25(8,32)21(20(16)28)34-23(30)14(4)10-2/h9-10,16-21,26-28,31-32H,5,11-12H2,1-4,6-8H3/b13-9-,14-10-/t16-,17?,18+,19?,20+,21+,25-/m1/s1
InChIKey: InChIKey=LGRBNEWZMTYTSW-VVWVYMMPSA-N
Formula: C25H40O9
Molecular Weight: 484.580672
Exact Mass: 484.267233
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Xu, F.Q., Liu, H.Y., Chen, C.X., Zhong, H.M. Chem Nat Compd (2008) 44, 308-10
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)
Position | PPM |
---|---|
1 (CH) | 72.4 |
2 (CH) | 71.5 |
3 (C) | 72.9 |
4 (CH) | 74.5 |
5 (CH2) | 27.2 |
6 (CH) | 38.2 |
7 (C) | 148.9 |
8 (CH) | 69.9 |
9 (CH2) | 35.2 |
10 (CH) | 76.7 |
11 (C) | 75 |
12 (CH3) | 25.7 |
13 (CH3) | 26.1 |
14 (CH2) | 114.8 |
15 (CH3) | 22.5 |
2a (C) | 168.1 |
2b (C) | 127.4 |
2c (CH) | 139.8 |
2d (CH3) | 15.9 |
2ba (CH3) | 20.6 |
10a (C) | 167.6 |
10b (C) | 127.3 |
10c (CH) | 138.9 |
10d (CH3) | 15.9 |
10ba (CH3) | 20.6 |