Spektraris NMR
Agnucastoside C
Common Name: Agnucastoside C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H36O15/c1-16-24(47-27(39)11-5-17-2-7-19(35)8-3-17)13-20-21(32(43)44)14-46-33(28(16)20)49-34-31(42)30(41)29(40)25(48-34)15-45-26(38)10-6-18-4-9-22(36)23(37)12-18/h2-12,14,16,20,24-25,28-31,33-37,40-42H,13,15H2,1H3,(H,43,44)/b10-6+,11-5+/t16-,20?,24+,25-,28?,29-,30+,31-,33+,34+/m1/s1
InChIKey: InChIKey=WUVKQNIZPPBNHK-HBUUULLFSA-N
Formula: C34H36O15
Molecular Weight: 684.641962
Exact Mass: 684.20542
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) | 96 |
| 3 (CH) | 152.4 |
| 4 (C) | 115.9 |
| 5 (CH) | 32.6 |
| 6 (CH2) | 39.5 |
| 7 (CH) | 82.3 |
| 8 (CH) | 43.1 |
| 9 (CH) | 43.4 |
| 10 (CH3) | 14.4 |
| 11 (C) | 170.6 |
| 1' (CH) | 99.9 |
| 2' (CH) | 74.8 |
| 3' (CH) | 77.8 |
| 4' (CH) | 71.7 |
| 5' (CH) | 75.7 |
| 6' (CH2) | 64 |
| 7a (C) | 169 |
| 7b (CH) | 115.1 |
| 7c (CH) | 146.4 |
| 7d (C) | 127.2 |
| 7e (CH) | 131.2 |
| 7f (CH) | 116.8 |
| 7g (C) | 161.2 |
| 7h (CH) | 116.8 |
| 7i (CH) | 131.2 |
| 6'b (C) | 169 |
| 6'c (CH) | 115.4 |
| 6'd (CH) | 146.4 |
| 6'e (C) | 127.7 |
| 6'f (CH) | 114.8 |
| 6'g (C) | 149.6 |
| 6'h (C) | 147.3 |
| 6'i (CH) | 116.4 |
| 6'j (CH) | 123.2 |
