Spektraris NMR
(21S,23R)-21-Methoxy-24,25-dihydroxy-21,23-epoxytirucalla-7-ene-3-one
Common Name: (21S,23R)-21-Methoxy-24,25-dihydroxy-21,23-epoxytirucalla-7-ene-3-one
Synonyms: (21S,23R)-21-Methoxy-24,25-dihydroxy-21,23-epoxytirucalla-7-ene-3-one
CAS Registry Number:
InChI: InChI=1S/C31H50O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)32)12-16-30(6)19(11-15-31(21,30)7)18-17-22(36-26(18)35-8)25(33)28(3,4)34/h9,18-20,22-23,25-26,33-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25?,26-,29+,30-,31+/m0/s1
InChIKey: InChIKey=NYUZBOBAGWNMHW-LUXIQYLWSA-N
Formula: C31H50O5
Molecular Weight: 502.726875
Exact Mass: 502.365825
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Mitsui, K., Saito, H., Yamamura, R., Fukaya, H., Hitotsuyanagi, Y., Takeya, K. Chem Pharm Bull (2007) 55, 1442-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Tirucallanes; 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) | 38.6 |
| 2 (CH2) | 34.9 |
| 3 (C) | 216.9 |
| 4 (C) | 47.9 |
| 5 (CH) | 52.5 |
| 6 (CH2) | 24.4 |
| 7 (CH) | 118.2 |
| 8 (C) | 145.6 |
| 9 (CH) | 48.4 |
| 10 (C) | 35.1 |
| 11 (CH2) | 17.9 |
| 12 (CH2) | 31.1 |
| 13 (C) | 43.6 |
| 14 (C) | 50.8 |
| 15 (CH2) | 34.2 |
| 16 (CH2) | 27.4 |
| 17 (CH) | 45 |
| 18 (CH3) | 23.3 |
| 19 (CH3) | 12.8 |
| 20 (CH) | 46.3 |
| 21 (CH) | 104.9 |
| 22 (CH2) | 31.6 |
| 23 (CH) | 78.9 |
| 24 (CH) | 76.6 |
| 25 (C) | 73 |
| 26 (CH3) | 26.3 |
| 27 (CH3) | 26.4 |
| 28 (CH3) | 24.5 |
| 29 (CH3) | 21.6 |
| 30 (CH3) | 27.5 |
| 21a (CH3) | 55.2 |
