Spektraris NMR
4-hydroxy-3,4-seco-lup-20(29)-ene-3,28-dioic acid
Common Name: 4-hydroxy-3,4-seco-lup-20(29)-ene-3,28-dioic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O5/c1-18(2)19-10-15-30(25(33)34)17-16-28(6)20(24(19)30)8-9-22-27(5,13-12-23(31)32)21(26(3,4)35)11-14-29(22,28)7/h19-22,24,35H,1,8-17H2,2-7H3,(H,31,32)(H,33,34)/t19-,20+,21-,22+,24+,27-,28+,29+,30-/m0/s1
InChIKey: InChIKey=MDJRXECEVOAEAQ-SVAFSPIFSA-N
Formula: C30H48O5
Molecular Weight: 488.700258
Exact Mass: 488.350175
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) | 35.3 |
| 2 (CH2) | 30.1 |
| 3 (C) | 177.4 |
| 4 (C) | 74.8 |
| 5 (CH) | 52.1 |
| 6 (CH2) | 22.8 |
| 7 (CH2) | 34.1 |
| 8 (C) | 41 |
| 9 (CH) | 42.5 |
| 10 (C) | 41.7 |
| 11 (CH2) | 21.3 |
| 12 (CH2) | 26.3 |
| 13 (CH) | 38.8 |
| 14 (C) | 43.3 |
| 15 (CH2) | 30.4 |
| 16 (CH2) | 32.8 |
| 17 (C) | 56.7 |
| 18 (CH) | 49.7 |
| 19 (CH) | 47.7 |
| 20 (C) | 151.2 |
| 21 (CH2) | 31.2 |
| 22 (CH2) | 37.5 |
| 23 (CH3) | 28.4 |
| 24 (CH3) | 34 |
| 25 (CH3) | 21 |
| 26 (CH3) | 16.6 |
| 27 (CH3) | 14.8 |
| 28 (C) | 178.9 |
| 29 (CH2) | 110 |
| 30 (CH3) | 19.5 |
