Spektraris NMR
(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R,15R)-2,7-Diacetoxy-15-hydroxy-11-isopropenyl-5,9-dimethyl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-ene-4,8,14-triyl trinicotinate
![(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R,15R)-2,7-Diacetoxy-15-hydroxy-11-isopropenyl-5,9-dimethyl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-ene-4,8,14-triyl trinicotinate](/nmr/static/nmr/svg/8051.svg)
Common Name: (1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R,15R)-2,7-Diacetoxy-15-hydroxy-11-isopropenyl-5,9-dimethyl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-ene-4,8,14-triyl trinicotinate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H43N3O12/c1-22(2)29-13-14-30(53-35(48)26-10-7-15-43-19-26)42-33(29)40(6,57-39(42)51)38(55-37(50)28-12-9-17-45-21-28)41(56-25(5)47)18-23(3)32(31(41)34(42)52-24(4)46)54-36(49)27-11-8-16-44-20-27/h7-17,19-21,23,29-34,38-39,51H,1,18H2,2-6H3/t23-,29+,30+,31+,32-,33-,34+,38+,39+,40+,41+,42-/m0/s1
InChIKey: InChIKey=QIYPGGNMQGWUNH-JSBYCAPJSA-N
Formula: C42H43N3O12
Molecular Weight: 781.805449
Exact Mass: 781.284674
NMR Solvent: D2O
MHz:
Calibration:
NMR references: 13C - Oksuz, S., Gurek, F., Qiu, S.X., Cordell, G.A. J Nat Prod (1998) 61, 1198-201
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Myrsinanes; 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) | 44.2 |
| 2 (CH) | 37.4 |
| 3 (CH) | 77.9 |
| 4 (CH) | 51.5 |
| 5 (CH) | 69.5 |
| 6 (C) | 56.6 |
| 7 (CH) | 81.3 |
| 8 (CH) | 124.5 |
| 9 (CH) | 134.4 |
| 10 (C) | 147.1 |
| 11 (CH) | 43.5 |
| 12 (CH) | 37.6 |
| 13 (C) | 89.5 |
| 14 (CH) | 63.5 |
| 15 (C) | 90 |
| 16 (CH3) | 14.2 |
| 17 (CH) | 98.9 |
| 18 (CH2) | 113.4 |
| 19 (CH3) | 19.4 |
| 20 (CH3) | 25.5 |
| 3a (C) | 164.3 |
| 3b (C) | 128.5 |
| 3c (CH) | 150.8 |
| 3d (CH) | 153.7 |
| 3e (CH) | 123.2 |
| 3f (CH) | 136.8 |
| 5a (C) | 168.6 |
| 5b (CH3) | 22.6 |
| 7a (C) | 166.5 |
| 7b (C) | 129.5 |
| 7c (CH) | 150.8 |
| 7d (CH) | 153.7 |
| 7e (CH) | 123.2 |
| 7f (CH) | 137.5 |
| 14a (C) | 164.3 |
| 14b (C) | 128.6 |
| 14c (CH) | 150.3 |
| 14d (CH) | 152.9 |
| 14e (CH) | 122.5 |
| 14f (CH) | 136.8 |
| 15a (C) | 168.2 |
| 15b (CH3) | 24.9 |
