Spektraris NMR
3-O-b-D-glucopyranosyl-(1-->6)-b-D-glucopyranosyl-2a,12b-di-hydroxy-24z-hydroperoxy-25,26-en-dammaran-20(S)-yl O-b-D-xylopyranosyl-(1-->6)-b-D-glucopyranoside
Common Name: 3-O-b-D-glucopyranosyl-(1-->6)-b-D-glucopyranosyl-2a,12b-di-hydroxy-24z-hydroperoxy-25,26-en-dammaran-20(S)-yl O-b-D-xylopyranosyl-(1-->6)-b-D-glucopyranoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C53H90O25/c1-21(2)26(78-69)10-14-53(8,77-47-42(68)38(64)36(62)29(74-47)20-71-45-40(66)33(59)25(58)19-70-45)22-9-12-52(7)32(22)23(56)15-31-50(5)16-24(57)44(49(3,4)30(50)11-13-51(31,52)6)76-48-43(39(65)35(61)28(18-55)73-48)75-46-41(67)37(63)34(60)27(17-54)72-46/h22-48,54-69H,1,9-20H2,2-8H3/t22-,23+,24+,25+,26?,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1
InChIKey: InChIKey=GROIVAWMKBTGMF-IYTXGJQOSA-N
Formula: C53H90O25
Molecular Weight: 1127.268794
Exact Mass: 1126.577118
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Liu, X., Ye, W., Mo, Z., Yu, B., Wu, H., Zhao, S., Che, C., Hsiao, W.L. Planta Med (2005) 71, 880-4
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Dammaranes; 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) | 48 |
| 2 (CH) | 67 |
| 3 (CH) | 95.5 |
| 4 (C) | 41.1 |
| 5 (CH) | 56.2 |
| 6 (CH2) | 18.6 |
| 7 (CH2) | 35.1 |
| 8 (C) | 40.1 |
| 9 (CH) | 50.3 |
| 10 (C) | 37.9 |
| 11 (CH2) | 31.2 |
| 12 (CH) | 70.1 |
| 13 (CH) | 49.6 |
| 14 (C) | 51.5 |
| 15 (CH2) | 30.8 |
| 16 (CH2) | 26.7 |
| 17 (CH) | 51.7 |
| 18 (CH3) | 16.1 |
| 19 (CH3) | 17.6 |
| 20 (C) | 83.2 |
| 21 (CH3) | 22.4 |
| 22 (CH2) | 32.6 |
| 23 (CH2) | 26.4 |
| 24 (CH) | 90 |
| 25 (C) | 146 |
| 26 (CH2) | 113.4 |
| 27 (CH3) | 17.8 |
| 28 (CH3) | 28.4 |
| 29 (CH3) | 17.8 |
| 30 (CH3) | 17.5 |
| 1' (CH) | 104.4 |
| 2' (CH) | 82.3 |
| 3' (CH) | 78.2 |
| 4' (CH) | 71.3 |
| 5' (CH) | 78.3 |
| 6' (CH2) | 62.4 |
| 1'' (CH) | 105.7 |
| 2'' (CH) | 76.7 |
| 3'' (CH) | 78.6 |
| 4'' (CH) | 71.9 |
| 5'' (CH) | 78.4 |
| 6'' (CH2) | 63 |
| 1''' (CH) | 98 |
| 2''' (CH) | 74.8 |
| 3''' (CH) | 79.3 |
| 4''' (CH) | 71.4 |
| 5''' (CH) | 76.8 |
| 6''' (CH2) | 70 |
| 1'''' (CH) | 105.6 |
| 2'''' (CH) | 74.9 |
| 3'''' (CH) | 78 |
| 4'''' (CH) | 71.1 |
| 5'''' (CH2) | 67 |
