Spektraris NMR
Chantrieroside A
Common Name: Chantrieroside A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-45-39(60)36(57)33(54)22(3)64-45)43(35(56)31(18-53)68-48)70-46-41(62)38(59)42(23(4)65-46)69-47-40(61)37(58)34(55)30(17-52)67-47/h7,20-23,25-48,52-62H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42+,43+,44-,45+,46+,47+,48-,49+,50+,51-/m1/s1
InChIKey: InChIKey=DSIMBHGLGKGFRL-GUVCCSFUSA-N
Formula: C51H82O21
Molecular Weight: 1031.186176
Exact Mass: 1030.53486
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Zhang, L., Liu, J.Y., Xu, L.Z., Yang, S.L. Chem Pharm Bull (2009) 57, 1126-8
Species:
Notes: Family : Steroids, Type : Spirostanes, 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) | 37.5 |
| 2 (CH2) | 30.1 |
| 3 (CH) | 77.8 |
| 4 (CH2) | 38.7 |
| 5 (C) | 140.7 |
| 6 (CH) | 121.8 |
| 7 (CH2) | 32.3 |
| 8 (CH) | 31.8 |
| 9 (CH) | 50.3 |
| 10 (C) | 37.1 |
| 11 (CH2) | 21.1 |
| 12 (CH2) | 39.8 |
| 13 (C) | 40.5 |
| 14 (CH) | 56.6 |
| 15 (CH2) | 32.2 |
| 16 (CH) | 81.1 |
| 17 (CH) | 62.2 |
| 18 (CH3) | 16.3 |
| 19 (CH3) | 19.4 |
| 20 (CH) | 42 |
| 21 (CH3) | 15 |
| 22 (C) | 109.2 |
| 23 (CH2) | 31.7 |
| 24 (CH2) | 29.3 |
| 25 (CH) | 30.6 |
| 26 (CH2) | 66.9 |
| 27 (CH3) | 17.3 |
| 1' (CH) | 99.9 |
| 2' (CH) | 78.6 |
| 3' (CH) | 86.4 |
| 4' (CH) | 69.7 |
| 5' (CH) | 78 |
| 6' (CH2) | 62.6 |
| 1'' (CH) | 102.6 |
| 2'' (CH) | 72.5 |
| 3'' (CH) | 72.8 |
| 4'' (CH) | 73.8 |
| 5'' (CH) | 69.9 |
| 6'' (CH3) | 18.7 |
| 1''' (CH) | 103.2 |
| 2''' (CH) | 72.1 |
| 3''' (CH) | 72.4 |
| 4''' (CH) | 84.6 |
| 5''' (CH) | 68.7 |
| 6''' (CH3) | 18.3 |
| 1'''' (CH) | 106.6 |
| 2'''' (CH) | 76.4 |
| 3'''' (CH) | 78.6 |
| 4'''' (CH) | 71.4 |
| 5'''' (CH) | 78.4 |
| 6'''' (CH2) | 62.9 |
