Spektraris NMR
Plocoside A
Common Name: Plocoside A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H66O16/c1-17(22-8-9-23-21-7-6-19-14-20(42)10-12-39(19,3)24(21)11-13-40(22,23)4)52-38-35(34(50-5)27(43)18(2)53-38)56-37-33(49)31(47)29(45)26(55-37)16-51-36-32(48)30(46)28(44)25(15-41)54-36/h6,17-18,20-38,41-49H,7-16H2,1-5H3/t17-,18-,20+,21+,22-,23+,24+,25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-,39+,40-/m1/s1
InChIKey: InChIKey=CSBVMGGUINEYEA-YPZDOSANSA-N
Formula: C40H66O16
Molecular Weight: 802.944004
Exact Mass: 802.435086
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Umehara, K., Sumi, N., Satoh, H., Miyase, T., Kuroyanagi, M., Ueno, A. Chem Pharm Bull (1995) 43, 1565-8
Species:
Notes: Family : Steroids, Type : Pregnanes, Group : Withanolides; 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) | 37.9 |
| 2 (CH2) | 32.7 |
| 3 (CH) | 71.3 |
| 4 (CH2) | 43.5 |
| 5 (C) | 141.8 |
| 6 (CH) | 121.5 |
| 7 (CH2) | 32.3 |
| 8 (CH) | 32 |
| 9 (CH) | 50.5 |
| 10 (C) | 37 |
| 11 (CH2) | 21.2 |
| 12 (CH2) | 39.3 |
| 13 (C) | 42.7 |
| 14 (CH) | 58.2 |
| 15 (CH2) | 27.1 |
| 16 (CH2) | 24.6 |
| 17 (CH) | 56.8 |
| 18 (CH3) | 12.8 |
| 19 (CH3) | 19.7 |
| 20 (CH) | 81.9 |
| 21 (CH3) | 23.3 |
| 1' (CH) | 104.3 |
| 2' (CH) | 76.3 |
| 3' (CH) | 85.4 |
| 4' (CH) | 68.4 |
| 5' (CH) | 72.2 |
| 6' (CH3) | 17.5 |
| 1'' (CH) | 104.5 |
| 2'' (CH) | 75.4 |
| 3'' (CH) | 77.8 |
| 4'' (CH) | 70.8 |
| 5'' (CH) | 77.4 |
| 6'' (CH2) | 70 |
| 1''' (CH) | 105.3 |
| 2''' (CH) | 75.5 |
| 3''' (CH) | 78.2 |
| 4''' (CH) | 71.9 |
| 5''' (CH) | 78.3 |
| 6''' (CH2) | 63 |
| 3'a (CH3) | 56.8 |
