Spektraris NMR
Alangicadinoside I
Common Name: Alangicadinoside I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H42O12/c1-11-5-6-14(15-7-12(2)25(35-4)21(31)18(11)15)13(3)8-36-27-24(34)22(32)20(30)17(39-27)10-38-26-23(33)19(29)16(28)9-37-26/h7,11,13-14,16-17,19-20,22-24,26-34H,5-6,8-10H2,1-4H3/t11?,13?,14-,16-,17+,19+,20+,22-,23-,24+,26+,27+/m1/s1
InChIKey: InChIKey=SGTULVUZPPHXQU-LXTNDVSXSA-N
Formula: C27H42O12
Molecular Weight: 558.61624
Exact Mass: 558.267627
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Kijima, K., Otsuka, H., Ide, T., Ogimi, C., Hirata, E., Takushi, A., Takeda, Y. Phytochemistry (1998) 48, 669-76
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Calamenenes; 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 (C) | 129.6 |
| 2 (C) | 144.9 |
| 3 (C) | 148 |
| 4 (C) | 128.2 |
| 5 (CH) | 122.8 |
| 6 (C) | 136.2 |
| 7 (CH) | 38.1 |
| 8 (CH2) | 20.1 |
| 9 (CH2) | 28.5 |
| 10 (CH) | 28.3 |
| 11 (CH) | 40.2 |
| 12 (CH2) | 74.6 |
| 13 (CH3) | 14.6 |
| 14 (CH3) | 15.9 |
| 15 (CH3) | 21.6 |
| 16 (CH3) | 60.7 |
| 1' (CH) | 104.7 |
| 2' (CH) | 75.2 |
| 3' (CH) | 78 |
| 4' (CH) | 71.5 |
| 5' (CH) | 77 |
| 6' (CH2) | 69.8 |
| 1'' (CH) | 105.6 |
| 2'' (CH) | 74.9 |
| 3'' (CH) | 77.7 |
| 4'' (CH) | 71.2 |
| 5'' (CH2) | 66.9 |
