808 Works

CBD Singlet Di-anion CCSD/Def2-SVP Kekule mode B2g 1283 cm-1

Henry Rzepa
Gaussian Calculation

test

Simon Clifford
test

COT Dication Quintet UCCSD/Def2-SVP B2g vibration 1702 cm-1 (two paired electrons, four unpaired electrons)

Henry Rzepa
Gaussian Calculation

CBD Singlet Di-anion CCSD/Def2-TZVPP Kekule mode B2g 1216 cm-1

Henry Rzepa
Gaussian Calculation

6-propyltetrahydro-2H-pyran-2-ol

Henry Rzepa
13C and 1H NMR Spectra.

6-pentyltetrahydro-2H-pyran-2-ol

Henry Rzepa
13C and 1H NMR Spectra

(R)-5-hydroxydecanal oxime

Henry Rzepa
13C and 1H NMR Spectra

COT quintet di-anion CCSD/Def2-SVP 1642

Henry Rzepa
Gaussian Calculation

Equilibrium 1+2b+3b@300K (b: R=Me).

Henry Rzepa
NMR spectra for an Equilibrium mixture of 1+2b+3b@300K. NOTE: Compound numberings in the file names refer to a now obsolete scheme and should be disregarded. To view the data using MestreNova, download and install an unlicensed version of the program from https://mestrelab.com/download/mnova/ and then download the .mnpub file corresponding to the data you wish to view. This file provides a license for the MestreNova program for that dataset only, exposing the full functionality of the...

Novel synthesis of 4-allyl-2-methoxyphenyl pentadecanoate

Huw Pearse
Eugenol (0.8313g, 5.0627 mmol) and pentadecanoic acid (1.357g, 5.598 mmol) were heated under reflux (90 °C) with medium stirring in DMAP (61mg, 0.5 mmol) and EDC.HCl (1.25g, 6.5 mmol) dissolved in acetonitrile (35 mL). After 45 minutes, TLC (eluent: 1-part ethyl acetate to 4-parts hexane) showed no eugenol remained in the flask. The reaction mixture was colourless. The reaction mixture underwent an organic workup: addition of hexane (20 mL) and two washes with hydrochloric acid...

Equilibrium 1+2b+3b@210K (b: R=Me).

Henry Rzepa
NMR spectra for an equilibrium between 1-mesityl-2,2,3-tris(2,4,6-triisopropylphenyl)-2H-trisilirene (1), 1,3-di-tert-butyl-4,4-dimethyl-4,5-dihydro-1H-1,3,2-diazasilol-3-ium-2-ide (2b) and 1',3'-di-tert-butyl-4',4'-dimethyl-1,3,4,4-tetrakis(2,4,6-triisopropylphenyl)spiro[bicyclo[1.1.0]tetrasilane-2,2'-[1,3,2]diazasilolidine] (3b). NOTE: Compound numberings in file names related to a now obsolete scheme and should be disregarded.

4-allyl-2-methoxyphenyl cyclohexanecarboxylate

Mustafa Jassam
A 15 mL acetonitrile solution was mixed with DMAP (0.0064 g, 0.5 mmol) and EDC.HCl (1.25 g, 6.5 mmol) and refluxed at 92 oC with Cyclohexanecarboxylic acid (0.788 g, 6.15 mmol) and Eugenol (0.826 g, 5.03 mmol). It was cooled at room temperature for a day and a work-up was done to extract the organic layer (Ester & Hexane) which was purified under a rotary evaporator (at 40 oC) to produce the crystallised ester (0.78...

Michael 1,4 addition, imino replacing carbonyl, S-H-O PT, TS1, IRC

Henry Rzepa
Gaussian Calculation

5

Henry Rzepa
Crystal structure

2-isopropyl-5-methylphenyl 2-(4-methoxyphenyl)acetate

Haotian Fu
2-isopropyl-5-methylphenyl 2-(4-methoxyphenyl)acetate was produced by the reaction of thymol and 4-methoxyphenylacetic acid with heating under reflux, and EDC.HCl acts as a condensing agent, while DMAP acts as a catalyst.

2-isopropyl-4-methylphenyl docosanoate

Yuyang Han
2-isopropyl-4-methylphenyl docosanoate is produced by reacting thymol with lignoceric acid with heating under reflux, and EDC.HCl acts as a condensing agent, while DMAP acts as a catalyst.

2-methoxy-4-(3-oxobutyl)phenyl tridecanoate

Zachary Feng
NMR data from the ester 2-methoxy-4-(3-oxobutyl)phenyl tridecanoate.

4-(3-methoxy-4-(pentadec-1-en-2-yloxy)phenyl)butan-2-one

Liya Sheen
I reacted myristic acid with zingerone in reflux to produce an ester (4-(3-methoxy-4-(pentadec-1-en-2-yloxy)phenyl)butan-2-one). The ester was purified using organic workup techniques to remove impurities and water. The ester was then extracted into hexane. The hexane was removed from the ester using a rotary evaporator.

2-methoxyphenyl 4-(tert-butyl)cyclohexane-1-carboxylate

Evie Hawkins
Reactants used where isoeugenol and 4-tert-butylcyclohexanecarboxylic acid to form 2-methoxyphenyl 4-(tert-butyl)cyclohexane-1-carboxylate. Using magnesium sulphate as a drying reagent.

Figure 5 (Wright BMC Biology 2020)

Maxie M Roessler
All primary data files for Figure 5 in Wright et al. BMC Biology 2020.

Figure 6 (Wright BMC Biology 2020)

Maxie M Roessler
Primary data for Figure 7 in Wright et al. BMC Biology 2020.

Figure S5 (Wright BMC Biology 2020)

Maxie M Roessler
Figure S5 data for Wright et al. BMC Biology 2020

Figure S6 (Wright et al. BMC Biology 2020)

Maxie M Roessler
Figure S6 data for Wright et al. BMC Biology 2020

2-methoxy-4-(3-oxobutyl)phenyl 2-cyclopropylacetate

Xinyi Wu
there is a singlet at 2.3 ppm which is a anomalous.

CBD Di-cation Singlet 1A1g CCSD/Def2-SVP Kekule 1445 cm-1

Henry Rzepa
Gaussian Calculation

Registration Year

  • 2020
    808

Resource Types

  • Dataset
    808

Affiliations

  • Imperial College London
    808
  • University of Oxford
    11
  • University of Cambridge
    4
  • University of Exeter
    4
  • University of Southampton
    3
  • University of Leeds
    3
  • University of Birmingham
    3
  • London School of Hygiene & Tropical Medicine
    2
  • Shell (Netherlands)
    2
  • Ghent University
    2