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compound1.nmredata.sdf
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118 lines (108 loc) · 4.23 KB
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Naphtalene
Mnova 01061509572D
10 11 0 0 0 0 0 0 0 0999 V2000
-23.5294 74.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6471 50.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6471 3.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.5294 -20.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-64.7059 3.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-64.7059 50.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58.8235 74.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
100.0000 50.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
100.0000 3.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58.8235 -20.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
2 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 3 1 0 0 0 0
M END
> <NMREDATA_VERSION>
1.1\
> <NMREDATA_LEVEL>
0\
> <NMREDATA_ID>
Record=https://www.dropbox.com/sh/ma8v25g15wylfj4/AAA4xWi5w9yQv5RBLr6oDHila?dl=0\
Path=compound1.nmredata.sdf\
> <NMREDATA_SOLVENT>
CDCl3\
> <NMREDATA_ASSIGNMENT>
H1, 7.8580, H1\
1, 127.8835, 1\
2, 133.4585, 2\
3, 133.4585, 3\
H4, 7.8580, H4\
4, 127.8835, 4\
H5, 7.4910, H5\
5, 125.8232, 5\
H6, 7.4910, H6\
6, 125.8232, 6\
H7, 7.8580, H7\
7, 127.8835, 7\
H8, 7.4910, H8\
8, 125.8232, 8\
H9, 7.4910, H9\
9, 125.8232, 9\
H10, 7.8580, H10\
10, 127.8835, 10\
> <NMREDATA_J>
H1, H4, 0.20\
H1, H5, 1.30\
H1, H6, 7.50\
H1, H7, 1.30\
H4, H5, 7.50\
H4, H6, 1.30\
H4, H10, 1.30\
H5, H6, 8.00\
H7, H8, 7.50\
H7, H9, 1.30\
H7, H10, 0.20\
H8, H9, 8.00\
H8, H10, 1.20\
H9, H10, 7.50\
> <NMREDATA_1D_1H>
Larmor=500.13\
Pulseprogram=zg ;optional in V1\
Spectrum_Location=file:djnaphtalene/10/pdata/1/\
7.8580, S=dq, L=H1, E=3581343.6115, J=7.50,1.30,0.20; found H multiplet by label chem shifts differ by 0.000000 ppm\
;7.8580, L=H4;found no H multiplet for this H\
7.4910, S=td, L=H5, E=3583265.9613, J=8.00,7.50,1.20; found H multiplet by label chem shifts differ by 0.000000 ppm\
;7.4910, L=H6;found no H multiplet for this H\
;7.8580, L=H7;found no H multiplet for this H\
;7.4910, L=H8;found no H multiplet for this H\
;7.4910, L=H9;found no H multiplet for this H\
;7.8580, L=H10;found no H multiplet for this H\
> <NMREDATA_1D_13C>
Larmor=125.757789\
Pulseprogram=zgpg30 ;optional in V1\
Spectrum_Location=file:djnaphtalene/13/pdata/1/\
;nothing at 127.8835 ppm , for signal 1; found 1) no multiplet at this EXACT chem shift or label 2) no peak +/-0.05 pmm in peak list (smallest:85.856785)\
;nothing at 133.4585 ppm , for signal 2; found 1) no multiplet at this EXACT chem shift or label 2) no peak +/-0.05 pmm in peak list (smallest:80.281855)\
;nothing at 133.4585 ppm , for signal 3; found 1) no multiplet at this EXACT chem shift or label 2) no peak +/-0.05 pmm in peak list (smallest:80.281855)\
;nothing at 127.8835 ppm , for signal 4; found 1) no multiplet at this EXACT chem shift or label 2) no peak +/-0.05 pmm in peak list (smallest:85.856785)\
;nothing at 125.8232 ppm , for signal 5; found 1) no multiplet at this EXACT chem shift or label 2) no peak +/-0.05 pmm in peak list (smallest:87.917118)\
;nothing at 125.8232 ppm , for signal 6; found 1) no multiplet at this EXACT chem shift or label 2) no peak +/-0.05 pmm in peak list (smallest:87.917118)\
;nothing at 127.8835 ppm , for signal 7; found 1) no multiplet at this EXACT chem shift or label 2) no peak +/-0.05 pmm in peak list (smallest:85.856785)\
;nothing at 125.8232 ppm , for signal 8; found 1) no multiplet at this EXACT chem shift or label 2) no peak +/-0.05 pmm in peak list (smallest:87.917118)\
;nothing at 125.8232 ppm , for signal 9; found 1) no multiplet at this EXACT chem shift or label 2) no peak +/-0.05 pmm in peak list (smallest:87.917118)\
;nothing at 127.8835 ppm , for signal 10; found 1) no multiplet at this EXACT chem shift or label 2) no peak +/-0.05 pmm in peak list (smallest:85.856785)\
> <NMREDATA_2D_13C_1J_1H>
Larmor=500.130008173447\
CorrType=HSQC\
Pulseprogram=hsqcetgpsi ;optional in V1\
Spectrum_Location=file:djnaphtalene/12/pdata/1/\
1/H1\
4/H4\
5/H5\
6/H6\
7/H7\
8/H8\
9/H9\
10/H10\
$$$$