thj-018 - swgdrug · thj-018 the drug enforcement administration's special testing and...
TRANSCRIPT
THJ-018The Drug Enforcement Administration's Special Testing and Research Laboratory
generated this monograph using structurally confirmed reference material.
Latest Revision: 9/26/2016 Page 1 of 5SWGDRUG.org/monographs.htm
Form Chemical Formula Molecular Weight Melting Point (oC)
Base C23H22N2O 342.4 Not Determined
NN
CH3
O
1. GENERAL INFORMATION
IUPAC Name:
CAS#:
Synonyms:
Source:
Appearance:
UVmax(nm):
1-naphthalenyl(1-pentyl-1H-indazol-3-yl)methanone
1364933-55-0
JWH-018 indazole,
(naphthalenyl-1-yl)(1-pentyl-1H-indazol-3-yl)-methanone
DEA Reference Material Collection
White powder
Not determined
2. CHEMICAL AND PHYSICAL DATA
2.1 CHEMICAL DATA
THJ-018The Drug Enforcement Administration's Special Testing and Research Laboratory
generated this monograph using structurally confirmed reference material.
Latest Revision: 9/26/2016 Page 2 of 5SWGDRUG.org/monographs.htm
3. QUALITATIVE DATA
3.1 NUCLEAR MAGNETIC RESONANCE
Sample Preparation: Dilute analyte to ~4 mg/mL in CDCl 3 containing TMS for 0 ppm reference and dimethylfumarate as quantitative internal standard.
Instrument: 400 MHz NMR spectrometerParameters: Spectral width: at least containing -3 ppm through 13 ppm
Pulse angle: 90o
Delay between pulses: 45 seconds
1HNMR: THJ-018; Lot# 0453581-30; CDCl3; 400MHz
8.5 8.0 7.5 7.0 6.5 6.0 5.5 5.0 4.5 4.0 3.5 3.0 2.5 2.0 1.5 1.0 0.5 0
3422152111
8.47
1
8.350
1
8.00 7.95 7.90
21
7.55 7.50 7.45 7.40
15
4.425
2
1.95
2
1.35 1.30 1.25
4
0.875
3
CHCl3 dimethylfumarate TMS
H2O
THJ-018The Drug Enforcement Administration's Special Testing and Research Laboratory
generated this monograph using structurally confirmed reference material.
Latest Revision: 9/26/2016 Page 3 of 5SWGDRUG.org/monographs.htm
3.2 GAS CHROMATOGRAPHY/MASS SPECTROMETRY
Sample Preparation: Dilute analyte ~4 mg/mL in CHCl 3
Instrument: Agilent gas chromatograph operated in split mode with MS detectorColumn: DB-5 MS (or equivalent); 15m x 0.25 mm x 0.25 µmCarrier Gas: Helium at 1.5 mL/minTemperatures: Injector: 280oC MSD transfer line: 280oC
MS Source: 250oC MS Quad: 150oCOven program:
1) 100oC initial temperature for 1.0 min2) Ramp to 280oC at 12 oC/min3) Hold final temperature for 9.0 min
Injection Parameters: Split Ratio = 25:1, 1 µL injectedMS Parameters: Mass scan range: 30-550 amu Threshold: 150
Tune file: stune.u Acquisition mode: scanRetention Time: 16.19 min
EI Mass Spectrum: THJ-018; Lot# 0453581-30
m/z340320300280260240220200180160140120100806040
[x 1
06 ]In
tens
ity
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
1.0
1.1
342342342342342342342342342342342342342342342342342342342342342342
341341341341341341341341341341341341341341341341341341341341341341
286286286286286286286286286286286286286286286286286286286286286286
285285285285285285285285285285285285285285285285285285285285285285272272272272272272272272272272272272272272272272272272272272272272
271271271271271271271271271271271271271271271271271271271271271271
257257257257257257257257257257257257257257257257257257257257257257255255255255255255255255255255255255255255255255255255255255255255
244244244244244244244244244244244244244244244244244244244244244244243243243243243243243243243243243243243243243243243243243243243243242242242242242242242242242242242242242242242242242242242242242242
215215215215215215215215215215215215215215215215215215215215215215214214214214214214214214214214214214214214214214214214214214214214
213213213213213213213213213213213213213213213213213213213213213213187187187187187187187187187187187187187187187187187187187187187187157157157157157157157157157157157157157157157157157157157157157157
156156156156156156156156156156156156156156156156156156156156156156
155155155155155155155155155155155155155155155155155155155155155155
145145145145145145145145145145145145145145145145145145145145145145
131131131131131131131131131131131131131131131131131131131131131131128128128128128128128128128128128128128128128128128128128128128128
127127127127127127127127127127127127127127127127127127127127127127
103103103103103103103103103103103103103103103103103103103103103103102102102102102102102102102102102102102102102102102102102102102102101101101101101101101101101101101101101101101101101101101101101101
90909090909090909090909090909090909090909090
777777777777777777777777777777777777777777777676767676767676767676767676767676767676767675757575757575757575757575757575757575757575
41 43
THJ-018The Drug Enforcement Administration's Special Testing and Research Laboratory
generated this monograph using structurally confirmed reference material.
Latest Revision: 9/26/2016 Page 4 of 5SWGDRUG.org/monographs.htm
3.3 INFRARED SPECTROSCOPY (FTIR)
Instrument: FTIR with diamond ATR attachment (1 bounce)Scan Parameters: Number of scans: 32
Number of background scans: 32Resolution: 4 cm-1
Sample gain: 1Aperture: 150
FTIR ATR (Diamond 1 Bounce): THJ-018; Lot# 0453581-30
Wavenumber (cm-1)4000 3500 3000 2500 2000 1500
%Tr
ansm
ittan
ce
50
55
60
65
70
75
80
3050305030503050305030503050305030503050305030503050305030503050305030503050305030503050 2955
295529552955295529552955295529552955295529552955295529552955295529552955295529552955
29162916291629162916291629162916291629162916291629162916291629162916291629162916291629162856285628562856285628562856285628562856285628562856285628562856285628562856285628562856
1650165016501650165016501650165016501650165016501650165016501650165016501650165016501650 1635
163516351635163516351635163516351635163516351635163516351635163516351635163516351635
1506150615061506150615061506150615061506150615061506150615061506150615061506150615061506
1469146914691469146914691469146914691469146914691469146914691469146914691469146914691469
1455145514551455145514551455145514551455145514551455145514551455145514551455145514551455
1389138913891389138913891389138913891389138913891389138913891389138913891389138913891389
1303130313031303130313031303130313031303130313031303130313031303130313031303130313031303
1225122512251225122512251225122512251225122512251225122512251225122512251225122512251225 1178
1178117811781178117811781178117811781178117811781178117811781178117811781178117811781101110111011101110111011101110111011101110111011101110111011101110111011101110111011101
1004100410041004100410041004100410041004100410041004100410041004100410041004100410041004
893893893893893893893893893893893893893893893893893893893893893893
791791791791791791791791791791791791791791791791791791791791791791
779779779779779779779779779779779779779779779779779779779779779779
749749749749749749749749749749749749749749749749749749749749749749
734734734734734734734734734734734734734734734734734734734734734734
646646646646646646646646646646646646646646646646646646646646646646
610610610610610610610610610610610610610610610610610610610610610610
511511511511511511511511511511511511511511511511511511511511511511
Wavenumber (cm-1)1760 1680 1600 1520 1440 1360 1280 1200 1120 1040 960 880 800 720
%Tr
ansm
ittan
ce
50
55
60
65
70
75
80
1650165016501650165016501650165016501650165016501650165016501650165016501650165016501650 1635
163516351635163516351635163516351635163516351635163516351635163516351635163516351635
1576157615761576157615761576157615761576157615761576157615761576157615761576157615761576 1506
150615061506150615061506150615061506150615061506150615061506150615061506150615061506
1469146914691469146914691469146914691469146914691469146914691469146914691469146914691469
1455145514551455145514551455145514551455145514551455145514551455145514551455145514551455
14141414141414141414141414141414141414141414141414141414141414141414141414141414141414141389138913891389138913891389138913891389138913891389138913891389138913891389138913891389
1367136713671367136713671367136713671367136713671367136713671367136713671367136713671367
1319131913191319131913191319131913191319131913191319131913191319131913191319131913191319
1303130313031303130313031303130313031303130313031303130313031303130313031303130313031303
1277127712771277127712771277127712771277127712771277127712771277127712771277127712771277
1225122512251225122512251225122512251225122512251225122512251225122512251225122512251225 1178
117811781178117811781178117811781178117811781178117811781178117811781178117811781178
1135113511351135113511351135113511351135113511351135113511351135113511351135113511351135
1101110111011101110111011101110111011101110111011101110111011101110111011101110111011101
1079107910791079107910791079107910791079107910791079107910791079107910791079107910791079
1059105910591059105910591059105910591059105910591059105910591059105910591059105910591059
1004100410041004100410041004100410041004100410041004100410041004100410041004100410041004
912912912912912912912912912912912912912912912912912912912912912912
893893893893893893893893893893893893893893893893893893893893893893
791791791791791791791791791791791791791791791791791791791791791791
779779779779779779779779779779779779779779779779779779779779779779
772772772772772772772772772772772772772772772772772772772772772772
749749749749749749749749749749749749749749749749749749749749749749
734734734734734734734734734734734734734734734734734734734734734734
669669669669669669669669669669669669669669669669669669669669669669
646646646646646646646646646646646646646646646646646646646646646646
633633633633633633633633633633633633633633633633633633633633633633
610610610610610610610610610610610610610610610610610610610610610610
570570570570570570570570570570570570570570570570570570570570570570
511511511511511511511511511511511511511511511511511511511511511511
THJ-018The Drug Enforcement Administration's Special Testing and Research Laboratory
generated this monograph using structurally confirmed reference material.
Latest Revision: 9/26/2016 Page 5 of 5SWGDRUG.org/monographs.htm
https://en.wikipedia.org/wiki/THJ-018
4. ADDITIONAL RESOURCES
Wikipedia