Spektraris NMR
Agnucastoside A
Common Name: Agnucastoside A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C26H38O12/c1-13(8-10-27)5-4-6-14(2)23(33)35-12-17-19(28)20(29)21(30)25(37-17)38-24-18-15(7-9-26(18,3)34)16(11-36-24)22(31)32/h6,8,11,15,17-21,24-25,27-30,34H,4-5,7,9-10,12H2,1-3H3,(H,31,32)/b13-8+,14-6+/t15?,17-,18?,19-,20+,21-,24+,25+,26+/m1/s1
InChIKey: InChIKey=XLRKOLKRNKXOTP-VFKSHQCYSA-N
Formula: C26H38O12
Molecular Weight: 542.573741
Exact Mass: 542.236327
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Kuruuzum-Uz, A., Stroch, K., Demirezer, L.O., Zeeck, A. Phytochemistry (2003) 63, 959-64
Species:
Notes: Family : Terpenoids, Type : Monoterpenoids, Group : Iridoids; 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 (CH) | 95.4 |
| 3 (CH) | 150 |
| 4 (C) | 116.4 |
| 5 (CH) | 33.7 |
| 6 (CH2) | 31.1 |
| 7 (CH2) | 40.1 |
| 8 (C) | 81.1 |
| 9 (CH) | 52.3 |
| 10 (CH3) | 25.2 |
| 11 (C) | 171.3 |
| 1' (CH) | 99.7 |
| 2' (CH) | 74.8 |
| 3' (CH) | 77.8 |
| 4' (CH) | 71.7 |
| 5' (CH) | 75.7 |
| 6' (CH2) | 64.3 |
| 1'' (C) | 169.3 |
| 2'' (C) | 128.8 |
| 3'' (CH) | 143.6 |
| 4'' (CH2) | 28 |
| 5'' (CH2) | 39.2 |
| 6'' (C) | 138.3 |
| 7'' (CH) | 125.8 |
| 8'' (CH2) | 59.4 |
| 2''a (CH3) | 12.6 |
| 6''a (CH3) | 16.2 |
