Spektraris NMR
(6S)-Hydroxy-(24epsylon)-hydroperoxy-29-nor-3,4-seco-cycloart-4(30),25-dien-3-oic acid methyl ester
Common Name: (6S)-Hydroxy-(24epsylon)-hydroperoxy-29-nor-3,4-seco-cycloart-4(30),25-dien-3-oic acid methyl ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O5/c1-8-21-23(31)17-25-28(6)13-11-22(20(4)9-10-24(35-33)19(2)3)27(28,5)15-16-30(25)18-29(21,30)14-12-26(32)34-7/h8,20-25,31,33H,1-2,9-18H2,3-7H3/t20-,21-,22-,23+,24?,25+,27-,28+,29-,30+/m1/s1
InChIKey: InChIKey=SQJJCDOVGAFFCH-SOPPYREWSA-N
Formula: C30H48O5
Molecular Weight: 488.700258
Exact Mass: 488.350175
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Lee, D., Cuendet, M., Axelrod, F., Chavez, P.I., Fong, H.H.S., Pezzuto, J.M., Kinghorn, A.D. Tetrahedron (2001) 57, 7107-12
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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) | 29.1 |
| 2 (CH2) | 31.5 |
| 3 (C) | 174.1 |
| 4 (CH) | 139.2 |
| 5 (CH) | 52.3 |
| 6 (CH) | 70.8 |
| 7 (CH2) | 33.1 |
| 8 (CH) | 47.5 |
| 9 (C) | 23.8 |
| 10 (C) | 30.3 |
| 11 (CH2) | 26.8 |
| 12 (CH2) | 32.8 |
| 13 (C) | 45.1 |
| 14 (C) | 48.7 |
| 15 (CH2) | 35.8 |
| 16 (CH2) | 27.9 |
| 17 (CH) | 52.1 |
| 18 (CH3) | 18.4 |
| 19 (CH2) | 29.6 |
| 20 (CH) | 35.9 |
| 21 (CH3) | 18.1 |
| 22 (CH2) | 31.8 |
| 23 (CH2) | 27.2 |
| 24 (CH) | 90.1 |
| 25 (C) | 143.6 |
| 26 (CH2) | 114.2 |
| 27 (CH3) | 16.8 |
| 29 (CH2) | 118.9 |
| 30 (CH3) | 19.5 |
| 3a (CH3) | 51.6 |
