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 5-[(S)-3-(dimethylamino)-3-phenylpropanoate]
![(1S)-11,15-Seco-1,11-cyclotaxa-4(20),11-diene-5alpha,7beta,9alpha,10beta,13alpha,15-hexol 10-benzoate 7,9,13-triacetate 5-[(S)-3-(dimethylamino)-3-phenylpropanoate]](/nmr/static/nmr/svg/13077.svg)
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 5-[(S)-3-(dimethylamino)-3-phenylpropanoate]
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 5-[(S)-3-(dimethylamino)-3-phenylpropanoate]
CAS Registry Number:
InChI: InChI=1S/C44H55NO11/c1-25-32-23-44(42(6,7)51)24-35(52-27(3)46)26(2)38(44)39(56-41(50)31-19-15-12-16-20-31)40(54-29(5)48)43(32,8)36(53-28(4)47)22-34(25)55-37(49)21-33(45(9)10)30-17-13-11-14-18-30/h11-20,32-36,39-40,51H,1,21-24H2,2-10H3/t32-,33+,34+,35+,36+,39-,40+,43+,44+/m1/s1
InChIKey: InChIKey=WLZHLAWAFOOOBD-HGVQAKLOSA-N
Formula: C44H55N1O11
Molecular Weight: 773.909318
Exact Mass: 773.377512
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) | 62.9 |
| 2 (CH2) | 29.1 |
| 3 (CH) | 39.1 |
| 4 (C) | 145.3 |
| 5 (CH) | 73.5 |
| 6 (CH2) | 33.9 |
| 7 (CH) | 69.6 |
| 8 (C) | 44.7 |
| 9 (CH) | 76.9 |
| 10 (CH) | 69.9 |
| 11 (C) | 136.4 |
| 12 (C) | 147.3 |
| 13 (CH) | 79.2 |
| 14 (CH2) | 44.1 |
| 15 (C) | 75.6 |
| 16 (CH3) | 27 |
| 17 (CH3) | 24.8 |
| 18 (CH3) | 11.9 |
| 19 (CH3) | 12.9 |
| 20 (CH2) | 114.2 |
| 5a (C) | 170.3 |
| 5b (CH2) | 39.1 |
| 5c (CH) | 66.5 |
| 5d (C) | 137.6 |
| 5e (CH) | 128.3 |
| 5f (CH) | 127.7 |
| 5g (CH) | 128.3 |
| 5h (CH) | 127.7 |
| 5i (CH) | 128.3 |
| 5ca (CH3) | 42 |
| 5cb (CH3) | 42 |
| 7a (C) | 169.6 |
| 7b (CH3) | 21.4 |
| 9a (C) | 169.6 |
| 9b (CH3) | 20.7 |
| 10a (C) | 164.1 |
| 10b (C) | 129.1 |
| 10c (CH) | 129.5 |
| 10d (CH) | 128.8 |
| 10e (CH) | 133.4 |
| 10f (CH) | 128.8 |
| 10g (CH) | 129.5 |
| 13a (C) | 170.9 |
| 13b (CH3) | 20.7 |
