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5th July 2013 @ 08:22

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Compound

ChemSpider ID  
*#Name of Compound mol file
enhanced_Structure_2.79.mol

Description and Tags

Description Compound 2.79 in J.Stec's thesis 
Tags (separated by comma)  1-alkoxy-cis-bicyclo[3.3.0]oct-2-enes, GSK8470

Identifiers

*Chemical Name Rac-(3aR)-2-Hexyl-2,3,3a,4,5,6,7-heptahydro-1-phenyl-2-(1-phenylvinyl)-2H-indene
Common Name  
Synonym  

Spectra

  *#Spectrum jcamp file *Spectrum Type Comments OpenData Image or PDF
Spectrum 1  
jy1509jst1.010.001.1r.jdx
HNMR  

1H NMR (400 MHz, CDCl3): δ (ppm) = 7.392 – 7.326 (4H, m, HAr), 7.294 – 7.246 (6H, m, HAr), 5.114 (1H, d, J = 1.6 Hz, H10), 5.001 (1H, d, J = 1.6 Hz, H10), 2.641 (1H, d, J = 14.3 Hz, H9a), 2.074 (1H, dd, J = 13.1, 7.8 Hz, H6), 1.881 – 1.783 (2H, m), 1.751 – 1.710 (1H, m), 1.661 – 1.571 (3H, m), 1.552 – 1.438 (2H, m), 1.365 – 1.083 (10H, m), 1.047 – 0.947 (1H, m), 0.845 (3H, t, J = 7.0 Hz, H17).

Y  
H.pdf
Spectrum 2  
C.jdx
CNMR  

13C NMR (100.5 MHz, CDCl3): δ (ppm) = 155.83 (C11), 144.83 (C1 or 7), 143.90 (C7 or 1), 137.85 (Ci-Ph), 136.24 (Ci-Ph),  129.31 (2CHo or m-Ph), 128.82 (2CHo or m-Ph), 127.69 (2CHo or m-Ph), 127.14 (2CHo or m-Ph), 126.34 (CHp-Ph), 126.21 (CHp-Ph), 113.33 (CH210), 59.11 (C8), 44.77 (CH2), 41.19 (CH26), 36.27 (CH2), 35.99 (CH2), 31.73 (CH2), 29.97 (CH2), 27.32 (CH212), 26.96 (CH2), 25.99 (CH2), 24.33 (CH2), 22.56 (CH2), 14.04  (CH317).

Y  
C.pdf
Spectrum 3  
CD.jdx
CNMR   Y  
CD.pdf
Spectrum 4   Electron Impact  

HRMS (EI): Found: [M]+, 384.2818. C29H36 requires: 384.2817.

Y  
hrms.gif
Spectrum 5   Chemical Ionization +ve  

LRMS (CI): m/z: 385 ([M + H], 100 %), 281 ([M – Styrene], 83 %).

Y  
lrms.gif
Spectrum 6   2D NMR 1H-13C Long-range correlation   Y  
2D.pdf
Spectrum 7   Infrared  

IR (thin film): = 2930 (s), 2843 (m), 1482 (w), 1440 (w), 907 (w), 771 (w), 695 (s) cm–1.

Y  
ir.gif
Spectrum 8          
Spectrum 9          
Spectrum 10          

Properties

Experimental Physico-chemical Properties

Property Value Unit Comments
Experimental Boiling Point      
Experimental Flash Point      
Experimental Freezing Point      
Experimental Gravity      
Experimental Ionization Potent      
Experimental LogP      
Experimental Melting Point      
Experimental Optical Rotation      
Experimental Refraction Index      
Experimental Solubility      
Experimental Vapor Pressure      
Non Water Solubility      
Non Water Solubility      

Spectroscopy

Property Value Unit Comments
Lambda Max      

Miscellaneous

Property Value Unit Comments
Appearance Pale Yellow Oil    
Bio Activity      
Chemical Class      
Compound Source      
Drug Status      
Exposure Limits      
Exposure Limits Niosh Rel      
Exposure Routes      
First-Aid      
Incompatability      
Personal Protection      
Safety      
Stability      
Symptoms      
Target Organs      
Therapeutical Effect      
Toxicity      
Attached Files
4th July 2013 @ 15:06

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Compound

ChemSpider ID  26346254
*#Name of Compound mol file
enhanced_Structure_2.781.mol

Description and Tags

Description Compound 2.78 in J.Stec's thesis
Tags (separated by comma)  1-alkoxy-cis-bicyclo[3.3.0]oct-2-enes, GSK8470

Identifiers

*Chemical Name Rac-(1R,5R)-3-Hexyl-2-phenyl-1-(phenylvinyl)-bicyclo[4.3.0]oct-2-ene
Common Name  
Synonym  

Spectra

  *#Spectrum jcamp file *Spectrum Type Comments OpenData Image or PDF
Spectrum 1  
HNMR.jdx
HNMR  

1H NMR (400 MHz, CDCl3): δ (ppm) = 7.352 – 7.224 (10H, m, HAr), 5.250 (1H, d, J = 1.6 Hz, H7), 5.130 (1H, d, J = 1.6 Hz, H7), 2.376 (1H, dt, J = 12.0, 6.3 Hz,  H2), 2.725 (1H, dd, J = 15.5, 7.0 Hz,  H11a or b), 2.207 – 2.169 (2H, m,  H12), 2.129 (1H, dd, J = 15.5, 6.1 Hz, H11a or b), 2.010 (1H, ddd, J = 13.8, 7.8, 3.3 Hz, H6a or b), 1.610 (1H, ddd, J = 13.8, 8.5, 3.5 Hz, H6a or b), 1.525 – 1.236 (13H, m), 0.899 (3H, t, J = 7.0 Hz, H17).

 Y  
HNMR.pdf
Spectrum 2  
C13.jdx
CNMR  

13C NMR (100.5 MHz, CDCl3): δ (ppm) = 152.84 (C8), 143.92 (C9/10/i-Ph), 142.08 (C9/10/i-Ph), 141.87 (C9/10/i-Ph), 137.84 (C9/10/i-Ph),  129.40 (2CHo or m-Ph), 128.84 (2CHo or m-Ph), 127.55 (2CHo or m-Ph), 127.36 (2CHo or m-Ph), 126.29 (CHp-Ph), 126.13 (CHp-Ph), 116.43 (CH27), 58.89 (C1), 40.84 (CH2), 38.97 (CH211), 31.70 (CH2), 30.96  (CH26), 29.96 (CH212), 29.38 (CH2), 28.11 (CH2), 27.64 (CH2), 22.63 (CH2), 22.34 (CH2), 21.43 (CH2), 14.07 (CH317).

 Y  
CNMR.pdf
Spectrum 3  
C13DEPT.jdx
CNMR    Y  
CDEPT.pdf
Spectrum 4   Electron Impact  

HRMS (EI): Found: [M]+, 384.2806. C29H36 requires: 384.2817.

 Y  
hrms.gif
Spectrum 5   Chemical Ionization +ve  

LRMS (CI): m/z: 384 ([M], 3%), 281 ([M – Styrene], 100%), 197 ([M – Styrene – Hex], 9%).

 Y  
lrms.gif
Spectrum 6   Infrared  

IR (thin film): = 2918 (s), 2853 (m), 1639 (m), 1527 (m), 1179 (w), 694 (s), 500 (s) cm–1.

 Y  
ir.gif
Spectrum 7   2D NMR 1H-13C Long-range correlation    Y  
2d.pdf
Spectrum 8          
Spectrum 9          
Spectrum 10          

Properties

Experimental Physico-chemical Properties

Property Value Unit Comments
Experimental Boiling Point      
Experimental Flash Point      
Experimental Freezing Point      
Experimental Gravity      
Experimental Ionization Potent      
Experimental LogP      
Experimental Melting Point      
Experimental Optical Rotation      
Experimental Refraction Index      
Experimental Solubility      
Experimental Vapor Pressure      
Non Water Solubility      
Non Water Solubility      

Spectroscopy

Property Value Unit Comments
Lambda Max      

Miscellaneous

Property Value Unit Comments
Appearance  Yellow oil    
Bio Activity      
Chemical Class      
Compound Source      
Drug Status      
Exposure Limits      
Exposure Limits Niosh Rel      
Exposure Routes      
First-Aid      
Incompatability      
Personal Protection      
Safety      
Stability      
Symptoms      
Target Organs      
Therapeutical Effect      
Toxicity      
Attached Files
4th July 2013 @ 13:59

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Compound

ChemSpider ID  
*#Name of Compound mol file
Enhanced_Structure_2.63aa.mol

Description and Tags

Description Compound 2.63aa in J.Stec's thesis
Tags (separated by comma)   cis-bicyclo[3.3.0]oct-2-enes, zirconocene

Identifiers

*Chemical Name Rac-(1R,5R)-1-(4-tert-Butylphenyl)vinyl)-3-hexyl-2-propyl-bicyclo[3.3.0]oct-2-ene
Common Name  
Synonym  

Spectra

  *#Spectrum jcamp file *Spectrum Type Comments OpenData Image or PDF
Spectrum 1  
H.jdx
HNMR  

1H NMR (400 MHz, BENZENE-D6): δ (ppm) = 7.348 – 7.273 (4H, m, Ho- + m-Ph), 5.222 (1H, d, J = 1.9 Hz, H13), 5.154 (1H, d, J = 1.9 Hz, H13), 2.560 (1H, tt, J = 8.9, 2.2 Hz, H5), 2.438 (1H, dd, J = 16.2, 8.9 Hz, H4b), 2.186 – 2.051 (4H, m), 1.906 – 1.849 (3H, m), 1.777 (1H, dddd, J = 12.0, 10.8, 8.9, 6.5 Hz, H6), 1.654 – 1.475 (4H, m), 1.421 – 1.291 (9H, m), 1.257 (9H, s, H9), 0.959 (3H, t, J = 7.3 Hz, H16 or 22), 0.919 (3H, t, J = 6.9 Hz, H16 or 22).

Y  
H.pdf
Spectrum 2  
C.jdx
CNMR  

13C NMR (100 MHz, BENZENE-D6): δ (ppm) = 156.83 (C12), 149.74 (C11), 142.44 (Ci-Ph), 139.68 (C2 or 3), 138.41 (C2 or 3), 128.47 (2CHo-Ph), 125.09 (2CHm-Ph), 113.65 (CH213), 71.26 (C1), 44.94 (CH5), 44.64 (CH24), 37.31 (CH2), 36.98 (CH2), 34.80 (C10), 32.60 (CH2), 31.89 (3CH39), 30.32 (CH2), 30.11 (CH2), 29.85 (CH2), 28.61 (CH2), 26.17 (CH2), 24.60 (CH2), 23.44 (CH2), 15.69 (CH316 or 22), 14.71 ppm (CH316 or 22).

Y  
C.pdf
Spectrum 3  
CD.jdx
CNMR   Y  
CD.pdf
Spectrum 4   Electron Impact  

HRMS (EI): Found: [M]+, 392.3448. C29H44 requires: 392.3443.

Y  
hrms.jpg
Spectrum 5   Chemical Ionization +ve  

LRMS (CI): m/z: 392 ([M]+, 100%), 335 ([M – t-Bu]+, 24%), 233 ([M – p-t-Bu –Styrene]+, 57%).

Y  
lrms.jpg
Spectrum 6   2D NMR 1H-13C Long-range correlation   Y  
2d.pdf
Spectrum 7   Infrared  

IR (thin film): = 2952 (s), 2926 (s), 2862 (m), 1614 (w), 1504 (w), 1463 (m), 1361 (w), 1270 (w), 1119 (w), 1017 (w), 896 (s), 835 (s), 601 (w) cm–1.

Y  
ir.jpg
Spectrum 8          
Spectrum 9          
Spectrum 10          

Properties

Experimental Physico-chemical Properties

Property Value Unit Comments
Experimental Boiling Point      
Experimental Flash Point      
Experimental Freezing Point      
Experimental Gravity      
Experimental Ionization Potent      
Experimental LogP      
Experimental Melting Point      
Experimental Optical Rotation      
Experimental Refraction Index      
Experimental Solubility      
Experimental Vapor Pressure      
Non Water Solubility      
Non Water Solubility      

Spectroscopy

Property Value Unit Comments
Lambda Max      

Miscellaneous

Property Value Unit Comments
Appearance Pale Yellow Oil    
Bio Activity      
Chemical Class      
Compound Source      
Drug Status      
Exposure Limits      
Exposure Limits Niosh Rel      
Exposure Routes      
First-Aid      
Incompatability      
Personal Protection      
Safety      
Stability      
Symptoms      
Target Organs      
Therapeutical Effect      
Toxicity      
Attached Files
4th July 2013 @ 13:59

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Compound

ChemSpider ID 26336027
*#Name of Compound mol file
rac-(1R,5R)-1-(Dec-1-en-2-yl)-3-hexyl-2-phenyl-bicyclo[3.3.0]oct-2-ene .mol

Description and Tags

Description  
Tags (separated by comma)  

Identifiers

*Chemical Name rac-(1R,5R)-1-(Dec-1-en-2-yl)-3-hexyl-2-phenyl-bicyclo[3.3.0]oct-2-ene
Common Name  
Synonym  

Spectra

  *#Spectrum jcamp file *Spectrum Type Comments OpenData Image or PDF
Spectrum 1
H NMR 2.63l - my2908jst1.010.jdx
H NMR 1H NMR (400 MHz, CDCl3): δ (ppm) = 7.291 – 7.192 (3H, m, Ho- + p-Ph), 7.060 – 7.030 (2H, m, Hm-Ph), 4.813 (1H, apparent q, J = 1.5 Hz, H18), 4.798 (1H, d, J = 1.0 Hz, H18), 2.852 (1H, dd, J = 16.6, 8.4 Hz, H4b), 2.430 (1H, tdd, J = 8.4, 3.3, 1.5 Hz, H5), 2.196 – 2.023 (4H, m), 2.138 (1H, d, J = 16.6 Hz, H4a), 1.895 (1H, tdd, J = 12.3, 9.8, 7.0 Hz, H6), 1.744 – 1.674 (1H, m), 1.621 – 1.480 (5H, m), 1.420 – 1.168 (19H, m), 0.914 (3H, t, J = 7.0 Hz, H9 or 24), 0.871 (3H, t, J = 7.0 Hz, H9 or 24) Y
H NMR 2.63l .pdf
Spectrum 2
C NMR (1) 2.62l - my2908jst1.011.jdx
C NMR 13C NMR (100.5 MHz, CDCl3): δ (ppm) = 154.61 (C17), 141.21 (Ci-Ph), 139.60 (C2 or 3), 138.01 (C2 or 3), 129.38 (2CHo- or m-Ph), 127.41 (2CHo- or m-Ph), 126.10 (CHp-Ph), 107.28 (CH218), 71.22 (C1), 45.50 (CH5), 44.34 (CH24), 36.68 (CH2), 33.82 (CH2), 32.34 (CH2), 31.92 (CH2), 31.69 (CH2), 30.03 (CH2), 29.68 (CH2), 29.59 (CH2), 29.37 (CH2), 29.14 (CH2), 28.49 (CH2), 28.05 (CH2), 25.69 (CH2), 22.70 (CH2), 22.63 (CH2), 14.12 (CH39 or 24),14.06 (CH39 or 24) Y
C NMR(1) 2.63l.pdf
Spectrum 3
C NMR (2) 2.63l - my2908jst1.014.jdx
C NMR  13C NMR (100.5 MHz, CDCl3): δ (ppm) = 129.38 (2CHo- or m-Ph), 127.41 (2CHo- or m-Ph), 126.10 (CHp-Ph), 107.28 (CH218), 71.22 (C1), 45.50 (CH5), 44.34 (CH24), 36.68 (CH2), 33.82 (CH2), 32.34 (CH2), 31.92 (CH2), 31.69 (CH2), 30.03 (CH2), 29.68 (CH2), 29.59 (CH2), 29.37 (CH2), 29.14 (CH2), 28.49 (CH2), 28.05 (CH2), 25.69 (CH2), 22.70 (CH2), 22.63 (CH2), 14.12 (CH39 or 24),14.06 (CH39 or 24) Y
C NMR (2) 2.62l .pdf
Spectrum 4
C NMR DEPT 2.63l - my2908jst1.012.jdx
C NMR  DEPT   Y
C NMR DEPT 2.63l .pdf
Spectrum 5   Electron Impact HRMS (EI): Found: [M]+, 406.3598. C30H46 requires: 406.3600 Y
IR20001.jpg
Spectrum 6   Chemical Ionisation  LRMS (CI): m/z: 406 ([M ]+, 100 %), 293 ([M – C8H17]+, 47 %) Y
IR20002.jpg
Spectrum 7   Infrared IR (thin film): = 2930 (s), 2858 (m), 1633 (w), 1493 (w), 1463 (m), 884 (m), 763 (m), 699 (s) cm–1 Y
IR2.jpg
Spectrum 8   2D NMR 1H-1H COSY  
2D NMR 1H-1H 2.63l .pdf
Spectrum 9   2D NMR 1H-13C Long-range correlation   Y
2D NMR 1H-13C 2.63l .pdf
Spectrum 10          

Properties

Experimental Physico-chemical Properties

Property Value Unit Comments
Experimental Boiling Point      
Experimental Flash Point      
Experimental Freezing Point      
Experimental Gravity      
Experimental Ionization Potent      
Experimental LogP      
Experimental Melting Point      
Experimental Optical Rotation      
Experimental Refraction Index      
Experimental Solubility      
Experimental Vapor Pressure      
Non Water Solubility      
Non Water Solubility      

Spectroscopy

Property Value Unit Comments
Lambda Max      

Miscellaneous

Property Value Unit Comments
Appearance Pale yellow oil    
Bio Activity      
Chemical Class      
Compound Source      
Drug Status      
Exposure Limits      
Exposure Limits Niosh Rel      
Exposure Routes      
First-Aid      
Incompatability      
Personal Protection      
Safety      
Stability      
Symptoms      
Target Organs      
Therapeutical Effect      
Toxicity      
Attached Files
4th July 2013 @ 13:15

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Compound

ChemSpider ID  
*#Name of Compound mol file
rac-(1R,5R)-1-(4-Ethylphenyl)vinyl)-3-hexyl-2-phenyl-bicyclo[3-V3000.mol
 

Description and Tags

Description  
Tags (separated by comma)  

Identifiers

*Chemical Name rac-(1R,5R)-1-(4-Ethylphenyl)vinyl)-3-hexyl-2-phenyl-bicyclo[3.3.0]oct-2-ene
Common Name  
Synonym  

Spectra

  *#Spectrum jcamp file *Spectrum Type Comments OpenData Image or PDF
Spectrum 1
HNMR.jdx
 
HNMR 

1H NMR (400 MHz, BENZENE-D6): δ (ppm) = 7.440 – 7.047 (9H, m, HAr), 5.164 (1H, d, J = 1.8 Hz, H13), 5.094 (1H, d, J = 1.8 Hz, H13), 2.592 (1H, tdd, J = 8.3, 4.3, 1.5 Hz, H5), 2.511 (1H, dd, J = 16.3, 8.3 Hz, H4b), 2.500 (2H, q, J = 7.5 Hz, H10), 2.154 – 2.115 (2H, m, H14), 1.987 (1H, d, J = 16.3 Hz, H4a), 1.881 – 1.730 (3H, m), 1.688 – 1.530 (2H, m), 1.426 – 1.348 (3H, m), 1.287 – 1.158 (6H, m), 1.131 (3H, t, J = 7.7 Hz, H9), 0.863 (3H, t, J = 7.2 Hz, H19). 

HNMR.pdf
 
Spectrum 2
CNMR.jdx
 
CNMR 

13C NMR (100.5 MHz, BENZENE-D6): δ (ppm) = 156.22 (C12), 143.09 (C2 or 3), 142.81 (C11), 142.64 (C2 or 3), 140.32 (Ci-Ph), 138.79 (Ci-Ph), 130.51 (2CHo or m-Ph), 128.71 (2CHo or m-Ph), 128.46 (2CHo or m-Ph), 127.87 (2CHo or m-Ph), 127.26 (CHp-Ph), 114.96 (CH210), 71.14 (C1), 46.50 (CH5), 44.68 (CH24), 37.13 (CH2), 36.54 (CH2), 32.41 (CH2), 30.64 (CH2), 30.15 (CH2), 29.24 (CH2), 28.67 (CH2), 26.39 (CH2), 23.36 (CH2), 16.22 (CH39), 14.66 (CH319). 

CNMR.pdf
 
Spectrum 3   Electron Impact 

HRMS (EI): Found: [M]+, 398.2974. C30H38 requires: 398.2974. 

HRMS2.63e.JPG
 
Spectrum 4   Chemical Ionization +ve

LRMS (CI): m/z: 399 ([M + H]+, 100%), 267 ([M – p-Et – Styrene]+, 45%). 

LRMS2.63e.JPG
 
Spectrum 5   Infrared  IR (thin film): = 2933 (s), 2850 (m), 1493 (w), 1452 (w), 902 (m), 835 (s), 760 (m), 695 (s) cm–1
IR2.63e.JPG
 
Spectrum 6
DEPT.jdx
 
CNMR  DEPT-135
DEPT.pdf
 
Spectrum 7  

2D NMR 1H-13C Direct correlation

HMQC 13C-1H
2DMR(B).pdf
 
Spectrum 8  

2D NMR 1H-1H COSY 

COSY 1H-1H 
2DNMR(L).pdf
 
Spectrum 9          
Spectrum 10          

Properties

Experimental Physico-chemical Properties

Property Value Unit Comments
Experimental Boiling Point      
Experimental Flash Point      
Experimental Freezing Point      
Experimental Gravity      
Experimental Ionization Potent      
Experimental LogP      
Experimental Melting Point      
Experimental Optical Rotation      
Experimental Refraction Index      
Experimental Solubility      
Experimental Vapor Pressure      
Non Water Solubility      
Non Water Solubility      

Spectroscopy

Property Value Unit Comments
Lambda Max      

Miscellaneous

Property Value Unit Comments
Appearance Pale Yellow Oil    
Bio Activity      
Chemical Class      
Compound Source      
Drug Status      
Exposure Limits      
Exposure Limits Niosh Rel      
Exposure Routes      
First-Aid      
Incompatability      
Personal Protection      
Safety      
Stability      
Symptoms      
Target Organs      
Therapeutical Effect      
Toxicity      
Attached Files