Spektraris NMR
(20S)-3beta,19,24-Trihydroxyurs-12-ene-23,28-dioic acid 23-methyl ester
Common Name: (20S)-3beta,19,24-Trihydroxyurs-12-ene-23,28-dioic acid 23-methyl ester
Synonyms: (20S)-3beta,19,24-Trihydroxyurs-12-ene-23,28-dioic acid 23-methyl ester
CAS Registry Number:
InChI: InChI=1S/C31H48O7/c1-18-9-14-30(24(34)35)16-15-27(3)19(23(30)29(18,5)37)7-8-20-26(2)12-11-22(33)31(17-32,25(36)38-6)21(26)10-13-28(20,27)4/h7,18,20-23,32-33,37H,8-17H2,1-6H3,(H,34,35)/t18-,20+,21+,22-,23+,26+,27+,28+,29+,30-,31-/m0/s1
InChIKey: InChIKey=NWMIYTWHUDFRPL-AERISBKNSA-N
Formula: C31H48O7
Molecular Weight: 532.709803
Exact Mass: 532.340004
NMR Solvent: C+M
MHz:
Calibration:
NMR references: 13C - Taketa, A.T., Schmittmann-Schlager, T., Guillaume, D., Gosmann, G., Schenkel, E.P. Phytochemistry (2000) 53, 901-4
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 38.1 |
| 2 (CH2) | 26.7 |
| 3 (CH) | 76.6 |
| 4 (C) | 57.1 |
| 5 (CH) | 51.7 |
| 6 (CH2) | 21.1 |
| 7 (CH2) | 32.6 |
| 8 (C) | 39.7 |
| 9 (CH) | 47.4 |
| 10 (C) | 36.3 |
| 11 (CH2) | 23.5 |
| 12 (CH) | 127.4 |
| 13 (C) | 137.9 |
| 14 (C) | 41 |
| 15 (CH2) | 28 |
| 16 (CH2) | 25.8 |
| 17 (C) | 47 |
| 18 (CH) | 46.3 |
| 19 (C) | 73.5 |
| 20 (CH) | 41.3 |
| 21 (CH2) | 23.7 |
| 22 (CH2) | 31.2 |
| 23 (C) | 176.3 |
| 24 (CH2) | 60.8 |
| 25 (CH3) | 15.7 |
| 26 (CH3) | 16 |
| 27 (CH3) | 23.8 |
| 28 (C) | 181 |
| 29 (CH3) | 29.2 |
| 30 (CH3) | 15.4 |
| 23a (CH3) | 51.8 |
