Spektraris NMR
(1S)-11,15-Seco-1,11-cyclotaxa-4(20),11-diene-5alpha,7beta,9alpha,10beta,13alpha,15-hexol 10-benzoate 7,9,13-triacetate
Common Name: (1S)-11,15-Seco-1,11-cyclotaxa-4(20),11-diene-5alpha,7beta,9alpha,10beta,13alpha,15-hexol 10-benzoate 7,9,13-triacetate
Synonyms: (1S)-11,15-Seco-1,11-cyclotaxa-4(20),11-diene-5alpha,7beta,9alpha,10beta,13alpha,15-hexol 10-benzoate 7,9,13-triacetate
CAS Registry Number:
InChI: InChI=1S/C33H42O10/c1-17-23-15-33(31(6,7)39)16-25(40-19(3)34)18(2)27(33)28(43-30(38)22-12-10-9-11-13-22)29(42-21(5)36)32(23,8)26(14-24(17)37)41-20(4)35/h9-13,23-26,28-29,37,39H,1,14-16H2,2-8H3/t23-,24+,25+,26+,28-,29+,32+,33+/m1/s1
InChIKey: InChIKey=SEBLWMWBTMFYAH-USPMZCCWSA-N
Formula: C33H42O10
Molecular Weight: 598.681846
Exact Mass: 598.277798
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Chu, A., Furlan, M., Davin, L.B., Zajicek, J., Towers, G.H.N., Soucybreau, C.M., Rettig, S.J., Croteau, R., Lewis, N.G. Phytochemistry (1994) 36, 975-85
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Abeo-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) | 63.3 |
| 2 (CH2) | 29.2 |
| 3 (CH) | 37.6 |
| 4 (C) | 150.3 |
| 5 (CH) | 72.6 |
| 6 (CH2) | 5.9 |
| 7 (CH) | 69.6 |
| 8 (C) | 45.1 |
| 9 (CH) | 71.2 |
| 10 (CH) | 70.2 |
| 11 (C) | 116.4 |
| 12 (C) | 147.5 |
| 13 (CH) | 79.7 |
| 14 (CH2) | 441 |
| 15 (C) | 75.6 |
| 16 (CH3) | 27 |
| 17 (CH3) | 24.8 |
| 18 (CH3) | 12.1 |
| 19 (CH3) | 12.8 |
| 20 (CH2) | 111.6 |
| 7a (C) | 169.9 |
| 7b (CH3) | 21.4 |
| 9a (C) | 170 |
| 9b (CH3) | 20.7 |
| 10a (C) | 164.1 |
| 10b (C) | 129.2 |
| 10c (CH) | 129.5 |
| 10d (CH) | 128.8 |
| 10e (CH) | 133.3 |
| 10f (CH) | 128.8 |
| 10g (CH) | 129.5 |
| 13a (C) | 171 |
| 13b (CH3) | 21.1 |
