Spektraris NMR
Scabrioside D
Common Name: Scabrioside D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C59H96O27/c1-23-11-16-59(53(75)86-51-43(73)39(69)36(66)29(82-51)22-78-48-41(71)37(67)34(64)27(19-60)80-48)18-17-56(6)25(47(59)58(23,8)76)9-10-31-55(5)14-13-32(54(3,4)30(55)12-15-57(31,56)7)83-52-46(33(63)26(62)21-77-52)85-49-44(74)40(70)45(24(2)79-49)84-50-42(72)38(68)35(65)28(20-61)81-50/h9,23-24,26-52,60-74,76H,10-22H2,1-8H3/t23-,24+,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+,52+,55+,56-,57-,58-,59+/m1/s1
InChIKey: InChIKey=GCSFJLOPDQLDMC-NECFNJENSA-N
Formula: C59H96O27
Molecular Weight: 1237.379663
Exact Mass: 1236.613898
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Baykal, T., Panayir, T., Tasdemir, D., Sticher, O., Calis, I. Phytochemistry (1998) 48, 867-73
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 40.1 |
| 2 (CH2) | 27.2 |
| 3 (CH) | 90.4 |
| 4 (C) | 40.3 |
| 5 (CH) | 57.2 |
| 6 (CH2) | 19.5 |
| 7 (CH2) | 34.1 |
| 8 (C) | 41.3 |
| 9 (CH) | 47.8 |
| 10 (C) | 37.9 |
| 11 (CH2) | 24.7 |
| 12 (CH) | 129.7 |
| 13 (C) | 139.6 |
| 14 (C) | 42.6 |
| 15 (CH2) | 29.7 |
| 16 (CH2) | 26.5 |
| 17 (C) | 48.8 |
| 18 (CH) | 54.9 |
| 19 (C) | 73.8 |
| 20 (CH) | 42.8 |
| 21 (CH2) | 27.1 |
| 22 (CH2) | 38.2 |
| 23 (CH3) | 28.6 |
| 24 (CH3) | 17.7 |
| 25 (CH3) | 16.1 |
| 26 (CH3) | 17.1 |
| 27 (CH3) | 27.1 |
| 28 (C) | 178.6 |
| 29 (CH3) | 24.7 |
| 30 (CH3) | 16.6 |
| 1' (CH) | 95.9 |
| 2' (CH) | 73.7 |
| 3' (CH) | 78.2 |
| 4' (CH) | 71 |
| 5' (CH) | 77.8 |
| 6' (CH2) | 69.6 |
| 1'' (CH) | 102.5 |
| 2'' (CH) | 72.5 |
| 3'' (CH) | 72.8 |
| 4'' (CH) | 68.9 |
| 5'' (CH) | 75.5 |
| 6'' (CH2) | 63.1 |
| 1''' (CH) | 106.5 |
| 2''' (CH) | 78.9 |
| 3''' (CH) | 78.4 |
| 4''' (CH) | 71.7 |
| 5''' (CH2) | 66.5 |
| 1'''' (CH) | 101.7 |
| 2'''' (CH) | 70.9 |
| 3'''' (CH) | 82.9 |
| 4'''' (CH) | 72.6 |
| 5'''' (CH) | 70.1 |
| 6'''' (CH3) | 18.2 |
| 1''''' (CH) | 105.8 |
| 2''''' (CH) | 75.4 |
| 3''''' (CH) | 77.9 |
| 4''''' (CH) | 71.2 |
| 5''''' (CH) | 77.8 |
| 6''''' (CH2) | 62.4 |
