Spektraris NMR
Mollisoside B1
Common Name: Mollisoside B1
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C53H82O25S/c1-23(2)10-9-15-52(7)43-26(56)18-51(6)25-11-12-31-49(3,4)32(14-16-50(31,5)24(25)13-17-53(43,51)48(64)77-52)73-47-42(34(59)30(22-70-47)78-79(65,66)67)76-45-36(61)35(60)40(29(20-55)72-45)75-44-37(62)39(27(57)21-69-44)74-46-38(63)41(68-8)33(58)28(19-54)71-46/h13,25,27-47,54-55,57-63H,1,9-12,14-22H2,2-8H3,(H,65,66,67)/t25-,27-,28-,29-,30-,31+,32+,33-,34+,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,45+,46+,47+,50-,51+,52+,53-/m1/s1
InChIKey: InChIKey=WIAXSNFDVQOFBU-DBDFIIGJSA-N
Formula: C53H82O25S1
Molecular Weight: 1151.271352
Exact Mass: 1150.486589
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 |
| 2 (CH2) | 26.7 |
| 3 (CH) | 88.4 |
| 4 (C) | 39.5 |
| 5 (CH) | 52.6 |
| 6 (CH2) | 20.8 |
| 7 (CH2) | 28.2 |
| 8 (CH) | 38.5 |
| 9 (C) | 151 |
| 10 (C) | 39.6 |
| 11 (CH) | 110.9 |
| 12 (CH2) | 31.9 |
| 13 (C) | 55.5 |
| 14 (C) | 41.8 |
| 15 (CH2) | 51.8 |
| 16 (C) | 212.9 |
| 17 (CH) | 61.1 |
| 18 (C) | 175.7 |
| 19 (CH3) | 21.8 |
| 20 (C) | 82.9 |
| 21 (CH3) | 26.6 |
| 22 (CH2) | 38.3 |
| 23 (CH2) | 22.2 |
| 24 (CH2) | 37.8 |
| 25 (C) | 145.4 |
| 26 (CH2) | 110.3 |
| 27 (CH3) | 22.1 |
| 28 (CH3) | 27.9 |
| 29 (CH3) | 16.5 |
| 30 (CH3) | 20.4 |
| 1' (CH) | 104.9 |
| 2' (CH) | 82.6 |
| 3' (CH) | 75.1 |
| 4' (CH) | 75.5 |
| 5' (CH2) | 64.1 |
| 1'' (CH) | 105.1 |
| 2'' (CH) | 76.2 |
| 3'' (CH) | 75.3 |
| 4'' (CH) | 80.1 |
| 5'' (CH) | 76.5 |
| 6'' (CH2) | 60.9 |
| 1''' (CH) | 104.7 |
| 2''' (CH) | 73.5 |
| 3''' (CH) | 87.2 |
| 4''' (CH) | 68.8 |
| 5''' (CH2) | 66.4 |
| 1'''' (CH) | 105.3 |
| 2'''' (CH) | 74.9 |
| 3'''' (CH) | 87.8 |
| 4'''' (CH) | 70.4 |
| 5'''' (CH) | 78.1 |
| 6'''' (CH2) | 61.8 |
| 3''''a (CH3) | 60.6 |
