Spektraris NMR
Casearin T
Common Name: Casearin T
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H44O10/c1-10-12-25(35)40-26-18(4)30(8,14-13-17(3)11-2)24-16-22(36-9)15-23-28(38-20(6)33)41-29(39-21(7)34)31(23,24)27(26)37-19(5)32/h11,13,15,18,22,24,26-29H,2,10,12,14,16H2,1,3-9H3/b17-13-/t18-,22-,24+,26-,27-,28+,29-,30-,31-/m1/s1
InChIKey: InChIKey=WJFSBKDDKDZRMR-IINMMKGLSA-N
Formula: C31H44O10
Molecular Weight: 576.676255
Exact Mass: 576.293448
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - de Carvalho, P.R.F., Furlan, M., Young, M.C.M., Kingston, D.G.I., Bolzani, V.D. Phytochemistry (1998) 49, 1659-62
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Clerodanes; 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) | 25.8 |
| 2 (CH) | 72.2 |
| 3 (CH) | 125.4 |
| 4 (C) | 141.2 |
| 5 (C) | 52.5 |
| 6 (CH) | 72.4 |
| 7 (CH) | 73.6 |
| 8 (CH) | 37.1 |
| 9 (C) | 39.2 |
| 10 (CH) | 36.5 |
| 11 (CH2) | 29.7 |
| 12 (CH) | 125.7 |
| 13 (C) | 133.2 |
| 14 (CH) | 133.1 |
| 15 (CH2) | 114.6 |
| 16 (CH3) | 20.5 |
| 17 (CH3) | 11 |
| 18 (CH) | 94.6 |
| 19 (CH) | 97.6 |
| 20 (CH3) | 25.6 |
| 2a (CH3) | 57 |
| 6a (C) | 170.2 |
| 6b (CH3) | 21.4 |
| 7a (C) | 172 |
| 7b (CH2) | 36 |
| 7c (CH2) | 18.9 |
| 7d (CH3) | 13.4 |
| 18a (C) | 170.4 |
| 18b (CH3) | 21.9 |
| 19a (C) | 170 |
| 19b (CH3) | 21 |
