Spektraris NMR
Casearborin A
Common Name: Casearborin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H38O8/c1-7-18(2)12-14-30(6)19(3)13-15-31-25(28(36-20(4)32)39-29(31)37-21(5)33)16-24(17-26(30)31)38-27(35)22-8-10-23(34)11-9-22/h7-12,16,19,24,26,28-29,34H,1,13-15,17H2,2-6H3/b18-12+/t19-,24+,26+,28+,29-,30-,31-/m1/s1
InChIKey: InChIKey=RKOVIXOSRVSKPI-OLAUXWBOSA-N
Formula: C31H38O8
Molecular Weight: 538.629801
Exact Mass: 538.256668
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Beutler, J.A., McCall, K.L., Herbert, K., Herald, D.L., Pettit, G.R., Johnson, T., Shoemaker, R.H., Boyd, M.R. J Nat Prod (2000) 63, 657-61
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) | 26.3 |
| 2 (CH) | 67 |
| 3 (CH) | 120.4 |
| 4 (C) | 147 |
| 5 (C) | 49.2 |
| 6 (CH2) | 27.3 |
| 7 (CH2) | 29 |
| 8 (CH) | 36.5 |
| 9 (C) | 37.4 |
| 10 (CH) | 34.9 |
| 11 (CH2) | 30.4 |
| 12 (CH) | 129.2 |
| 13 (C) | 135.6 |
| 14 (CH) | 141.3 |
| 15 (CH2) | 110.8 |
| 16 (CH3) | 12 |
| 17 (CH3) | 15.6 |
| 18 (CH) | 94.5 |
| 19 (CH) | 98.8 |
| 20 (CH3) | 25.7 |
| 2a (C) | 165.6 |
| 2b (C) | 123 |
| 2c (CH) | 115.2 |
| 2d (CH) | 131.9 |
| 2e (C) | 160 |
| 2f (CH) | 131.9 |
| 2g (CH) | 115.2 |
| 18a (C) | 170.4 |
| 18b (CH3) | 21.2 |
| 19a (C) | 169.8 |
| 19b (CH3) | 21.4 |
