Spektraris NMR
(13alpha,17R)-21,23-Epoxy-4,4,8-trimethyl-3-oxo-24-nor-5alpha-chola-14,20,22-triene-1alpha,7alpha-diol diacetate
Common Name: (13alpha,17R)-21,23-Epoxy-4,4,8-trimethyl-3-oxo-24-nor-5alpha-chola-14,20,22-triene-1alpha,7alpha-diol diacetate
Synonyms: (13alpha,17R)-21,23-Epoxy-4,4,8-trimethyl-3-oxo-24-nor-5alpha-chola-14,20,22-triene-1alpha,7alpha-diol diacetate
CAS Registry Number:
InChI: InChI=1S/C30H40O6/c1-17(31)35-25-14-23-27(3,4)24(33)15-26(36-18(2)32)30(23,7)22-10-12-28(5)20(19-11-13-34-16-19)8-9-21(28)29(22,25)6/h9,11,13,16,20,22-23,25-26H,8,10,12,14-15H2,1-7H3/t20-,22-,23-,25+,26-,28-,29-,30+/m0/s1
InChIKey: InChIKey=KNDGFODNXFMNLQ-LSBSXRPYSA-N
Formula: C30H40O6
Molecular Weight: 496.636137
Exact Mass: 496.282489
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Rodriguez, B. Magn Reson Chem (2003) 41, 206-12
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Limonoids; 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 (CH) | 75.31 |
| 2 (CH2) | 39.31 |
| 3 (C) | 213.27 |
| 4 (C) | 47.17 |
| 5 (CH) | 41.79 |
| 6 (CH2) | 23.83 |
| 7 (CH) | 74.69 |
| 8 (C) | 42.03 |
| 9 (CH) | 35.19 |
| 10 (C) | 40.25 |
| 11 (CH2) | 15.9 |
| 12 (CH2) | 32.85 |
| 13 (C) | 47.08 |
| 14 (C) | 158.77 |
| 15 (CH) | 119.26 |
| 16 (CH2) | 34.26 |
| 17 (CH) | 51.4 |
| 18 (CH3) | 20.34 |
| 19 (CH3) | 15.16 |
| 20 (C) | 124.55 |
| 21 (CH) | 139.63 |
| 22 (CH) | 110.99 |
| 23 (CH) | 142.57 |
| 28 (CH3) | 24.84 |
| 29 (CH3) | 21.36 |
| 30 (CH3) | 26.99 |
| 1a (C) | 169.92 |
| 1b (CH3) | 21 |
| 7a (C) | 170.06 |
| 7b (CH3) | 21.13 |
