Spektraris NMR
Methyl (1α,3β,9β,21S,24S)-1,3,21-trihydroxy-21,24-epoxy-9,19-cyclolanost-25-en-28-oate
Common Name: Methyl (1α,3β,9β,21S,24S)-1,3,21-trihydroxy-21,24-epoxy-9,19-cyclolanost-25-en-28-oate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H48O6/c1-17(2)20-8-7-18(25(34)37-20)19-11-12-28(4)21-9-10-22-29(5,26(35)36-6)23(32)15-24(33)31(22)16-30(21,31)14-13-27(19,28)3/h18-25,32-34H,1,7-16H2,2-6H3/t18?,19-,20+,21+,22+,23+,24+,25+,27-,28+,29+,30+,31-/m1/s1
InChIKey: InChIKey=HILQVBZZVYEWGG-YAMIAEFOSA-N
Formula: C31H48O6
Molecular Weight: 516.710399
Exact Mass: 516.345089
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Banskota, A.H., Tezuka, Y., Tran, K.Q., Tanaka, K., Saiki, I., Kadota, S. Chem Pharm Bull (2000) 48, 496-504
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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) | 72.2 |
| 2 (CH2) | 38.6 |
| 3 (CH) | 70.5 |
| 4 (C) | 56 |
| 5 (CH) | 37.9 |
| 6 (CH2) | 23.4 |
| 7 (CH2) | 25.9 |
| 8 (CH) | 48.4 |
| 9 (C) | 20.9 |
| 10 (C) | 30.1 |
| 11 (CH2) | 26.1 |
| 12 (CH2) | 31.5 |
| 13 (C) | 45.5 |
| 14 (C) | 49.1 |
| 15 (CH2) | 35.9 |
| 16 (CH2) | 27.2 |
| 17 (CH) | 47.1 |
| 18 (CH3) | 19.2 |
| 19 (CH2) | 29.9 |
| 20 (CH) | 43.5 |
| 21 (CH) | 93 |
| 22 (CH2) | 24.3 |
| 23 (CH2) | 32 |
| 24 (CH) | 70.9 |
| 25 (C) | 147.7 |
| 26 (CH2) | 109.9 |
| 27 (CH3) | 19.3 |
| 28 (C) | 178.1 |
| 29 (CH3) | 9.5 |
| 30 (CH3) | 19.1 |
| 28a (CH3) | 51.1 |
