Spektraris NMR
4,7b,17-trihydroxy-3,4-seco-28-norlup-20(29)-en-3-oic acid
Common Name: 4,7b,17-trihydroxy-3,4-seco-28-norlup-20(29)-en-3-oic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H48O5/c1-17(2)18-10-13-29(34)15-14-27(6)19(24(18)29)8-9-20-26(5,12-11-23(31)32)21(25(3,4)33)16-22(30)28(20,27)7/h18-22,24,30,33-34H,1,8-16H2,2-7H3,(H,31,32)/t18-,19+,20+,21-,22-,24+,26+,27+,28-,29-/m0/s1
InChIKey: InChIKey=FXRUBXMXQHJXTD-HUKZKHDVSA-N
Formula: C29H48O5
Molecular Weight: 476.689522
Exact Mass: 476.350175
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Akihisa, T., Takamine, Y., Yoshizumi, K., Tokuda, H., Kimura, Y., Ukiya, M., Nakahara, T., Yokochi, T., Ichiishi, E., Nishino, H. J Nat Prod (2002) 65, 278-82
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) | 35.5 |
| 2 (CH2) | 30.2 |
| 3 (C) | 177.4 |
| 4 (C) | 74.4 |
| 5 (CH) | 50.1 |
| 6 (CH2) | 34.1 |
| 7 (CH) | 74.3 |
| 8 (C) | 46.4 |
| 9 (CH) | 44.2 |
| 10 (C) | 41.9 |
| 11 (CH2) | 21.8 |
| 12 (CH2) | 27.8 |
| 13 (CH) | 47.6 |
| 14 (C) | 42.7 |
| 15 (CH2) | 32.3 |
| 16 (CH2) | 34.5 |
| 17 (C) | 79 |
| 18 (CH) | 53.1 |
| 19 (CH) | 55.4 |
| 20 (C) | 151.5 |
| 21 (CH2) | 30.5 |
| 22 (CH2) | 38.6 |
| 23 (CH3) | 28.6 |
| 24 (CH3) | 33.7 |
| 25 (CH3) | 21.3 |
| 26 (CH3) | 10.1 |
| 27 (CH3) | 14.4 |
| 29 (CH2) | 109.6 |
| 30 (CH3) | 20.8 |
