Spektraris NMR
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-Acetyl-5a,5b,8,8,11a-pentamethyl-9-oxoicosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid
![(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-Acetyl-5a,5b,8,8,11a-pentamethyl-9-oxoicosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid](/nmr/static/nmr/svg/3315.svg)
Common Name: (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-Acetyl-5a,5b,8,8,11a-pentamethyl-9-oxoicosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H44O4/c1-17(30)18-9-14-29(24(32)33)16-15-27(5)19(23(18)29)7-8-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,27)6/h18-21,23H,7-16H2,1-6H3,(H,32,33)/t18-,19+,20-,21+,23+,26-,27+,28+,29-/m0/s1
InChIKey: InChIKey=OEDUZXBTNSUKNY-RSICVRGJSA-N
Formula: C29H44O4
Molecular Weight: 456.658354
Exact Mass: 456.32396
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Macias, F.A., Simonet, A.M., Galindo, J.C.G., Pacheco, P.C., Sanchez, J.A. Phytochemistry (1998) 49, 709-17
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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) | 39.5 |
| 2 (CH2) | 34 |
| 3 (C) | 217.9 |
| 4 (C) | 47.3 |
| 5 (CH) | 54.8 |
| 6 (CH2) | 19.6 |
| 7 (CH2) | 33.5 |
| 8 (C) | 40.5 |
| 9 (CH) | 49.6 |
| 10 (C) | 36.9 |
| 11 (CH2) | 21.3 |
| 12 (CH2) | 28.9 |
| 13 (CH) | 37.4 |
| 14 (C) | 42.3 |
| 15 (CH2) | 29.6 |
| 16 (CH2) | 31.2 |
| 17 (C) | 55.9 |
| 18 (CH) | 49.5 |
| 19 (CH) | 46.5 |
| 20 (C) | 211.9 |
| 21 (CH2) | 27.4 |
| 22 (CH2) | 36.7 |
| 23 (CH3) | 26.7 |
| 24 (CH3) | 21 |
| 25 (CH3) | 15.9 |
| 26 (CH3) | 15.7 |
| 27 (CH3) | 14.5 |
| 28 (C) | 179.8 |
| 29 (CH3) | 29.7 |
