Spektraris NMR
2α,3β,11α,13?-tetrahydroxy-12-ketooleanan-28-oic acid
Common Name: 2α,3β,11α,13?-tetrahydroxy-12-ketooleanan-28-oic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O7/c1-24(2)10-12-29(23(35)36)13-11-28(7)27(6)9-8-17-25(3,4)21(33)16(31)14-26(17,5)20(27)19(32)22(34)30(28,37)18(29)15-24/h16-21,31-33,37H,8-15H2,1-7H3,(H,35,36)/t16-,17+,18-,19+,20-,21+,26+,27-,28+,29+,30-/m1/s1
InChIKey: InChIKey=PTSRCSPCKVLGEB-TYXMNKCFSA-N
Formula: C30H48O7
Molecular Weight: 520.699068
Exact Mass: 520.340004
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Song, Y., Wang, Y., Lu, Q., Gao, J., Bi, M., Cheng, Y. Molecules (2007) 12, 2599-604
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) | 47 |
| 2 (CH) | 68.6 |
| 3 (CH) | 83.2 |
| 4 (C) | 39.1 |
| 5 (CH) | 55 |
| 6 (CH2) | 17.4 |
| 7 (CH2) | 31.6 |
| 8 (C) | 41.5 |
| 9 (CH) | 57.7 |
| 10 (C) | 39.8 |
| 11 (CH) | 56.1 |
| 12 (C) | 200.2 |
| 13 (C) | 90 |
| 14 (C) | 41.7 |
| 15 (CH2) | 26.3 |
| 16 (CH2) | 21.3 |
| 17 (C) | 44.4 |
| 18 (CH) | 48 |
| 19 (CH2) | 37 |
| 20 (C) | 31.6 |
| 21 (CH2) | 34.2 |
| 22 (CH2) | 26.8 |
| 23 (CH3) | 28.3 |
| 24 (CH3) | 16.3 |
| 25 (CH3) | 18 |
| 26 (CH3) | 19.7 |
| 27 (CH3) | 19.7 |
| 28 (C) | 177.6 |
| 29 (CH3) | 33.2 |
| 30 (CH3) | 23.3 |
| 1 (CH2) | 37 |
| 2 (CH2) | 28.4 |
| 3 (CH) | 77.6 |
| 4 (C) | 39.9 |
| 5 (CH) | 50.8 |
| 6 (CH2) | 18 |
| 7 (CH2) | 34.5 |
| 8 (C) | 46.6 |
| 9 (C) | 185.1 |
| 10 (C) | 41.3 |
| 11 (CH) | 122 |
| 12 (C) | 193.3 |
| 13 (C) | 88.4 |
| 14 (C) | 42.9 |
| 15 (CH2) | 26.5 |
| 16 (CH2) | 22.7 |
| 17 (C) | 45.6 |
| 18 (CH) | 55.5 |
| 19 (CH) | 37.7 |
| 20 (CH) | 40.5 |
| 21 (CH2) | 31.2 |
| 22 (CH2) | 32.1 |
| 23 (CH3) | 28.5 |
| 24 (CH3) | 16.1 |
| 25 (CH3) | 24.9 |
| 26 (CH3) | 30.8 |
| 27 (CH3) | 20.8 |
| 28 (C) | 178.4 |
| 29 (CH3) | 18.7 |
| 30 (CH3) | 19.4 |
