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,23,25,26-tetraol
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,23,25,26-tetraol
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,23,25,26-tetraol
CAS Registry Number:
InChI: InChI=1S/C36H58O8/c1-20(2)16-29(40)43-28-13-15-34(6)25-12-14-33(5)22(21-17-23(38)30(35(7,41)19-37)44-31(21)42-9)10-11-24(33)36(25,8)27(39)18-26(34)32(28,3)4/h11,16,21-23,25-28,30-31,37-39,41H,10,12-15,17-19H2,1-9H3/t21-,22-,23+,25+,26-,27+,28+,30-,31-,33-,34+,35?,36-/m0/s1
InChIKey: InChIKey=UYGBGDUGOITNBF-CEALEEBMSA-N
Formula: C36H58O8
Molecular Weight: 618.842295
Exact Mass: 618.413169
NMR Solvent: CDCl3
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) | 33.4 |
| 2 (CH2) | 22.8 |
| 3 (CH) | 77.3 |
| 4 (C) | 36.3 |
| 5 (CH) | 41.9 |
| 6 (CH2) | 23.6 |
| 7 (CH) | 72.3 |
| 8 (C) | 44.4 |
| 9 (CH) | 41.7 |
| 10 (C) | 37.6 |
| 11 (CH2) | 16.5 |
| 12 (CH2) | 33.3 |
| 13 (C) | 46.7 |
| 14 (C) | 162.2 |
| 15 (CH) | 119.5 |
| 16 (CH2) | 33.9 |
| 17 (CH) | 54.1 |
| 18 (CH3) | 19.5 |
| 19 (CH3) | 15.3 |
| 20 (CH) | 33.7 |
| 21 (CH) | 100.4 |
| 22 (CH2) | 31.6 |
| 23 (CH) | 65.8 |
| 24 (CH) | 71.9 |
| 25 (C) | 75.1 |
| 26 (CH2) | 67.2 |
| 27 (CH3) | 22.5 |
| 28 (CH3) | 27.7 |
| 29 (CH3) | 21.8 |
| 30 (CH3) | 27.8 |
| 3a (C) | 166.5 |
| 3b (CH) | 117 |
| 3c (C) | 155.8 |
| 3d (CH3) | 27.4 |
| 3ca (CH3) | 20.3 |
| 21a (CH3) | 54.6 |
