Spektraris NMR
(+)-12a,28-dihydroxy-3a-(3'-hydroxy-3'-methylglutaryloxy)-24-methyllanosta-8,24(31)-dien-26-oic acid
Common Name: (+)-12a,28-dihydroxy-3a-(3'-hydroxy-3'-methylglutaryloxy)-24-methyllanosta-8,24(31)-dien-26-oic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H58O9/c1-21(23(3)32(43)44)9-10-22(2)24-13-16-36(7)25-11-12-27-34(5,26(25)17-28(39)37(24,36)8)15-14-29(35(27,6)20-38)46-31(42)19-33(4,45)18-30(40)41/h22-24,27-29,38-39,45H,1,9-20H2,2-8H3,(H,40,41)(H,43,44)/t22-,23+,24-,27-,28+,29-,33?,34-,35-,36+,37+/m1/s1
InChIKey: InChIKey=RGQTXIRZQWQEOP-JCVKKWOASA-N
Formula: C37H58O9
Molecular Weight: 646.852436
Exact Mass: 646.408083
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Kamo, T., Asanoma, M., Shibata, H., Hirota, M. J Nat Prod (2003) 66, 1104-6
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lanostanes; 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) | 30.6 |
| 2 (CH2) | 23.2 |
| 3 (CH) | 73.9 |
| 4 (C) | 42.3 |
| 5 (CH) | 46.2 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 26.4 |
| 8 (C) | 134.8 |
| 9 (C) | 132.9 |
| 10 (C) | 36.6 |
| 11 (CH2) | 32.6 |
| 12 (CH) | 73.2 |
| 13 (C) | 49.6 |
| 14 (C) | 49.7 |
| 15 (CH2) | 32 |
| 16 (CH2) | 27.7 |
| 17 (CH) | 43.1 |
| 18 (CH3) | 16.3 |
| 19 (CH3) | 19.4 |
| 20 (CH) | 36 |
| 21 (CH3) | 17.9 |
| 22 (CH2) | 34.3 |
| 23 (CH2) | 31.7 |
| 24 (C) | 149.5 |
| 25 (CH) | 46 |
| 26 (C) | 177.4 |
| 27 (CH3) | 16.5 |
| 28 (CH3) | 21.7 |
| 29 (CH2) | 65.1 |
| 30 (CH3) | 24.5 |
| 3a (C) | 171.8 |
| 3b (CH2) | 45.7 |
| 3c (C) | 69.7 |
| 3d (CH2) | 45.1 |
| 3e (C) | 174.6 |
| 3ca (CH3) | 27.3 |
| 24a (CH2) | 110.5 |
