Spektraris NMR
Mollisoside A
Common Name: Mollisoside A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C54H84O25S/c1-23(2)10-13-32(57)53(8)31-15-18-52(7)26-11-12-30-50(4,5)33(16-17-51(30,6)25(26)14-19-54(31,52)49(65)78-53)74-48-44(36(60)29(22-70-48)79-80(66,67)68)77-45-38(62)37(61)41(24(3)71-45)75-47-40(64)43(35(59)28(21-56)73-47)76-46-39(63)42(69-9)34(58)27(20-55)72-46/h11,24-25,27-31,33-48,55-56,58-64H,1,10,12-22H2,2-9H3,(H,66,67,68)/t24-,25+,27-,28-,29-,30+,31-,33+,34-,35-,36+,37-,38-,39-,40-,41-,42+,43+,44-,45+,46+,47+,48+,51-,52+,53-,54-/m1/s1
InChIKey: InChIKey=UXSRFAQDAAQGTA-PNERJMDOSA-N
Formula: C54H84O25S1
Molecular Weight: 1165.29797
Exact Mass: 1164.502239
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Moraes, G., Northcote, P.T., Silchenko, A.S., Antonov, A.S., Kalinovsky, A.I., Dmitrenok, P.S., Avilov, S.A., Kalinin, V.I., Stonik, V.A. J Nat Prod (2005) 68, 842-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Holostanes; 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) | 36.1 |
| 2 (CH2) | 27 |
| 3 (CH) | 89 |
| 4 (C) | 39.4 |
| 5 (CH) | 47.7 |
| 6 (CH2) | 23.1 |
| 7 (CH) | 120.4 |
| 8 (C) | 146.1 |
| 9 (CH) | 47.3 |
| 10 (C) | 35.4 |
| 11 (CH2) | 22.5 |
| 12 (CH2) | 29.3 |
| 13 (C) | 58.2 |
| 14 (C) | 51.2 |
| 15 (CH2) | 34 |
| 16 (CH2) | 27.6 |
| 17 (CH) | 52.4 |
| 18 (C) | 179.3 |
| 19 (CH3) | 23.9 |
| 20 (C) | 89.3 |
| 21 (CH3) | 24.3 |
| 22 (C) | 209.9 |
| 23 (CH2) | 37.3 |
| 24 (CH2) | 30.6 |
| 25 (C) | 144.4 |
| 26 (CH2) | 110.5 |
| 27 (CH3) | 22.4 |
| 28 (CH3) | 28.5 |
| 29 (CH3) | 17.1 |
| 30 (CH3) | 30.6 |
| 1' (CH) | 104.9 |
| 2' (CH) | 83.4 |
| 3' (CH) | 75.4 |
| 4' (CH) | 75.4 |
| 5' (CH2) | 64.2 |
| 1'' (CH) | 105.2 |
| 2'' (CH) | 76 |
| 3'' (CH) | 75.4 |
| 4'' (CH) | 86.8 |
| 5'' (CH) | 71.6 |
| 6'' (CH3) | 17.9 |
| 1''' (CH) | 104.7 |
| 2''' (CH) | 73.6 |
| 3''' (CH) | 87.7 |
| 4''' (CH) | 69.5 |
| 5''' (CH) | 77.7 |
| 6''' (CH2) | 61.8 |
| 1'''' (CH) | 105.6 |
| 2'''' (CH) | 74.8 |
| 3'''' (CH) | 87.8 |
| 4'''' (CH) | 70.3 |
| 5'''' (CH) | 78.1 |
| 6'''' (CH2) | 61.9 |
| 3''''a (CH3) | 60.6 |
