Spektraris NMR
Isotaxine B
Common Name: Isotaxine B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(39)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(41-20(3)35)28(38)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3/t22?,24-,27-,28+,29-,30-,32+,33+/m0/s1
InChIKey: InChIKey=OHBWHOURHPCGFY-WPXHRBNHSA-N
Formula: C33H45N1O8
Molecular Weight: 583.713601
Exact Mass: 583.314517
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Jenniskens, L.H.D., vanRozendaal, E.L.M., vanBeek, T.A., Wiegerinck, P.H.G., Scheeren, H.W. J Nat Prod (1996) 59, 117-23
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Taxanes; 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) | 77.9 |
| 2 (CH) | 71.5 |
| 3 (CH) | 46.5 |
| 4 (C) | 143.4 |
| 5 (CH) | 78.5 |
| 6 (CH2) | 28.7 |
| 7 (CH2) | 27.5 |
| 8 (C) | 44.9 |
| 9 (CH) | 77.2 |
| 10 (CH) | 71.7 |
| 11 (C) | 156.7 |
| 12 (C) | 136.9 |
| 13 (C) | 200.1 |
| 14 (CH2) | 44.2 |
| 15 (C) | 42.4 |
| 16 (CH3) | 34.4 |
| 17 (CH3) | 20 |
| 18 (CH3) | 13.9 |
| 19 (CH3) | 17.7 |
| 20 (CH2) | 118.5 |
| 5a (C) | 171.5 |
| 5b (CH2) | 38 |
| 5c (CH) | 66.1 |
| 5d (C) | 138.1 |
| 5e (CH) | 128.7 |
| 5f (CH) | 128.1 |
| 5g (CH) | 127.6 |
| 5h (CH) | 128.1 |
| 5i (CH) | 128.7 |
| 5ca (CH3) | 42 |
| 5cb (CH3) | 42 |
| 9a (C) | 171 |
| 9b (CH3) | 21 |
