Spektraris NMR
4,28-dihydroxy-3,4-seco-lup-20(29)-en-3-oic acid
Common Name: 4,28-dihydroxy-3,4-seco-lup-20(29)-en-3-oic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H50O4/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5,13-12-24(32)33)22(26(3,4)34)11-14-29(23,28)7/h20-23,25,31,34H,1,8-18H2,2-7H3,(H,32,33)/t20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1
InChIKey: InChIKey=KGMGMWWHHYCAGC-CNRMHUMKSA-N
Formula: C30H50O4
Molecular Weight: 474.716734
Exact Mass: 474.37091
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) | 11.8 |
| 7 (CH2) | 33.9 |
| 8 (C) | 41.1 |
| 9 (CH) | 42.4 |
| 10 (C) | 41.6 |
| 11 (CH2) | 21.1 |
| 12 (CH2) | 26 |
| 13 (CH) | 37.8 |
| 14 (C) | 43.4 |
| 15 (CH2) | 27.7 |
| 16 (CH2) | 30 |
| 17 (C) | 48.6 |
| 18 (CH) | 49.1 |
| 19 (CH) | 48.3 |
| 20 (C) | 151.2 |
| 21 (CH2) | 30.5 |
| 22 (CH2) | 34.8 |
| 23 (CH3) | 28.5 |
| 24 (CH3) | 34 |
| 25 (CH3) | 21 |
| 26 (CH3) | 16.4 |
| 27 (CH3) | 14.9 |
| 28 (CH2) | 59.5 |
| 29 (CH2) | 110 |
| 30 (CH3) | 19.3 |
