Spektraris NMR
Dulcin
Common Name: Dulcin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C52H84O22/c1-47(2)14-15-52(46(66)74-44-40(65)37(62)35(60)27(71-44)21-69-42-38(63)32(57)24(54)19-67-42)23(16-47)22-8-9-29-49(5)12-11-31(48(3,4)28(49)10-13-50(29,6)51(22,7)17-30(52)56)72-45-41(33(58)25(55)20-68-45)73-43-39(64)36(61)34(59)26(18-53)70-43/h8,23-45,53-65H,9-21H2,1-7H3/t23-,24+,25-,26+,27+,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,49-,50+,51+,52+/m0/s1
InChIKey: InChIKey=NWNUTSZTAUGIGA-SITIIBQWSA-N
Formula: C52H84O22
Molecular Weight: 1061.212198
Exact Mass: 1060.545424
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Sahu, N.P., Mahato, S.B. Phytochemistry (1994) 37, 1425-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) | 39.7 |
| 2 (CH2) | 28.2 |
| 3 (CH) | 88.6 |
| 4 (C) | 40.1 |
| 5 (CH) | 55.9 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 33.1 |
| 8 (C) | 39.2 |
| 9 (CH) | 41.4 |
| 10 (C) | 37.1 |
| 11 (CH2) | 24.6 |
| 12 (CH) | 122.5 |
| 13 (C) | 144.9 |
| 14 (C) | 41.1 |
| 15 (CH2) | 36.2 |
| 16 (CH) | 76.1 |
| 17 (C) | 48.7 |
| 18 (CH) | 41.3 |
| 19 (CH2) | 41.5 |
| 20 (C) | 31 |
| 21 (CH2) | 35.4 |
| 22 (CH2) | 32 |
| 23 (CH3) | 28 |
| 24 (CH3) | 16.1 |
| 25 (CH3) | 15.3 |
| 26 (CH3) | 17.4 |
| 27 (CH3) | 28.4 |
| 28 (C) | 176.2 |
| 29 (CH3) | 33 |
| 30 (CH3) | 24.2 |
| 1' (CH) | 95.8 |
| 2' (CH) | 73.5 |
| 3' (CH) | 78.3 |
| 4' (CH) | 70.1 |
| 5' (CH) | 76.6 |
| 6' (CH2) | 70.8 |
| 1'' (CH) | 106.2 |
| 2'' (CH) | 75 |
| 3'' (CH) | 77.4 |
| 4'' (CH) | 70 |
| 5'' (CH2) | 67.5 |
| 1''' (CH) | 104.2 |
| 2''' (CH) | 80.5 |
| 3''' (CH) | 73 |
| 4''' (CH) | 69 |
| 5''' (CH2) | 64 |
| 1'''' (CH) | 105.1 |
| 2'''' (CH) | 76 |
| 3'''' (CH) | 78.2 |
| 4'''' (CH) | 71 |
| 5'''' (CH) | 77.4 |
| 6'''' (CH2) | 62 |
