Spektraris NMR

Common Name: 10-Deacetyltaxinine

Synonyms: 10-Deacetyl taxinine

CAS Registry Number: 232604-03-4

InChI: InChI=1S/C33H40O8/c1-18-24(36)17-23-30(39-20(3)34)28-19(2)25(41-26(37)14-13-22-11-9-8-10-12-22)15-16-33(28,7)31(40-21(4)35)29(38)27(18)32(23,5)6/h8-14,23,25,28-31,38H,2,15-17H2,1,3-7H3/b14-13+/t23-,25-,28-,29+,30+,31-,33+/m0/s1

InChIKey: InChIKey=MQONWRWWILKJHV-AYFFSUKUSA-N

Formula: C33H40O8

Molecular Weight: 564.67

Exact Mass: 564.2723

NMR Solvent: CDCl3

MHz: 500.0

Calibration: Not mentioned in reference.

NMR references: Shi, Q.-W., Li, Z.-P., Zhao, D., Gu, J.-S., and Kiyota, H. (2006). Isolation and structure revision of 10-deacetyltaxinine from the seeds of the Chinese yew, Taxus mairei. Nat. Prod. Res. 20, 47–51.

Species: Taxus

Notes: There are obvious errors in the carbon assignments for this compound. For example the carbonyl carbon at position 13 is assigned an impossible value of 37.9 ppm. Therefore we have not included carbon NMR data for this compound. Proton data should be viewed with suspision as peak shape data and coupling constants are missing for numerous protons and there are labelling errors. This compound was originally mis-identified in: Shi, Q.-W., Oritani, T., Horiguchi, T., Sugiyama, T., Murakami, R., and Yamada, T. (1999). Four Novel Taxane Diterpenoids from the Needles of Japanese Yew, Taxus cuspidata. Bioscience, Biotechnology, and Biochemistry 63, 924–929.