Spektraris NMR
(13alpha,17alpha,20S,21S,23R,24S)-3alpha-(3-Methyl-2-butenoyloxy)-4,4,8beta-trimethyl-21-methoxy-21,24-epoxy-5alpha-cholesta-14-ene-7alpha,23,25-triol
Common Name: (13alpha,17alpha,20S,21S,23R,24S)-3alpha-(3-Methyl-2-butenoyloxy)-4,4,8beta-trimethyl-21-methoxy-21,24-epoxy-5alpha-cholesta-14-ene-7alpha,23,25-triol
Synonyms: (13alpha,17alpha,20S,21S,23R,24S)-3alpha-(3-Methyl-2-butenoyloxy)-4,4,8beta-trimethyl-21-methoxy-21,24-epoxy-5alpha-cholesta-14-ene-7alpha,23,25-triol
CAS Registry Number:
InChI: InChI=1S/C36H58O7/c1-20(2)17-29(39)42-28-14-16-35(8)25-13-15-34(7)22(21-18-23(37)30(33(5,6)40)43-31(21)41-10)11-12-24(34)36(25,9)27(38)19-26(35)32(28,3)4/h12,17,21-23,25-28,30-31,37-38,40H,11,13-16,18-19H2,1-10H3/t21-,22-,23+,25+,26-,27+,28+,30-,31-,34-,35+,36-/m0/s1
InChIKey: InChIKey=MRPHHYUXGAXOND-NMUUOYJGSA-N
Formula: C36H58O7
Molecular Weight: 602.842891
Exact Mass: 602.418254
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Mitsui, K., Maejima, M., Saito, H., Fukaya, H., Hitotsuyanagi, Y., Takeya, K. Tetrahedron (2005) 61, 10569-82
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Apotirucallanes; 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) | 34 |
| 2 (CH2) | 23.3 |
| 3 (CH) | 77.2 |
| 4 (C) | 36.6 |
| 5 (CH) | 42.3 |
| 6 (CH2) | 25.2 |
| 7 (CH) | 72.5 |
| 8 (C) | 44.5 |
| 9 (CH) | 42.3 |
| 10 (C) | 37.9 |
| 11 (CH2) | 16.9 |
| 12 (CH2) | 32.6 |
| 13 (C) | 46.9 |
| 14 (C) | 162.7 |
| 15 (CH) | 119.3 |
| 16 (CH2) | 34.3 |
| 17 (CH) | 54.7 |
| 18 (CH3) | 19.5 |
| 19 (CH3) | 15.5 |
| 20 (CH) | 34.2 |
| 21 (CH) | 100.5 |
| 22 (CH2) | 29.9 |
| 23 (CH) | 65.9 |
| 24 (CH) | 73.4 |
| 25 (C) | 73.2 |
| 26 (CH3) | 27 |
| 27 (CH3) | 27.7 |
| 28 (CH3) | 28 |
| 29 (CH3) | 22 |
| 30 (CH3) | 28.2 |
| 3a (C) | 166.3 |
| 3b (CH) | 117.2 |
| 3c (C) | 156 |
| 3d (CH3) | 26.9 |
| 3ca (CH3) | 20.2 |
| 21a (CH3) | 54.1 |
