Spektraris NMR
Calactinolactone
Common Name: Calactinolactone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H38O9/c1-15-11-28(33)24(32)37-22-12-27(14-30)17(10-21(22)38-25(28)36-15)3-4-20-19(27)5-7-26(2)18(6-8-29(20,26)34)16-9-23(31)35-13-16/h9,14-15,17-22,25,33-34H,3-8,10-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1
InChIKey: InChIKey=VVJSEPMKQSGCHB-OLEQQPCLSA-N
Formula: C29H38O9
Molecular Weight: 530.607734
Exact Mass: 530.251583
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Warashina, T., Shikata, K., Miyase, T., Fujii, S., Noro, T. Chem Pharm Bull (2008) 56, 1159-63
Species:
Notes: Family : Steroids, Type : nor-Cholanes, Group : Cardenolides; 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) | 36.6 |
| 2 (CH) | 74.4 |
| 3 (CH) | 78.3 |
| 4 (CH2) | 32 |
| 5 (CH) | 48.2 |
| 6 (CH2) | 27.9 |
| 7 (CH2) | 27.8 |
| 8 (CH) | 43.5 |
| 9 (CH) | 42.5 |
| 10 (C) | 52.8 |
| 11 (CH2) | 22.5 |
| 12 (CH2) | 39.1 |
| 13 (C) | 49.8 |
| 14 (C) | 84.1 |
| 15 (CH2) | 32.4 |
| 16 (CH2) | 27.2 |
| 17 (CH) | 51.2 |
| 18 (CH3) | 15.8 |
| 19 (CH) | 207.9 |
| 20 (C) | 175.5 |
| 21 (CH2) | 73.7 |
| 22 (CH) | 117.9 |
| 23 (C) | 174.4 |
| 1' (CH) | 104.6 |
| 2' (C) | 88.3 |
| 3' (C) | 172.5 |
| 4' (CH2) | 45.3 |
| 5' (CH) | 74.1 |
| 6' (CH3) | 20.9 |
