 
  ChemDraw09161816542D
 
 46 48  0  0  0  0  0  0  0  0999 V2000
  -74.0838  -24.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -68.9377  -27.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -63.7915  -24.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -63.7915  -18.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -68.9377  -15.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -74.0838  -18.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -58.6461  -15.8777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -68.9377   -9.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -79.2300  -15.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -80.5639  -10.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -62.7536   -9.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -54.3066  -11.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -49.5342   -7.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -42.3130   -9.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -51.4666    0.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -40.7753  -14.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -35.0357  -16.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.8338  -12.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.3722   -6.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -38.1111   -4.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -74.0838  -12.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -68.9377  -21.8197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -79.2300  -27.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -79.2300  -33.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -74.0838  -36.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -84.3754  -36.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -89.5216  -33.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -94.6677  -36.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -94.6677  -42.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -89.5216  -45.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -84.3754  -42.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -58.4181  -21.9509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -60.1765  -29.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -69.0716  -33.9649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -58.1300   -5.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -63.0415   -3.4957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -42.2622   -0.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -43.2320  -20.5561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -28.0177   -2.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8421  -13.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -31.5678  -21.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -89.9713  -51.7761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -99.5883  -32.8952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 -100.0000  -45.7892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -78.4048  -44.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -89.7235  -27.5024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  5  8  1  6  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
  6 21  1  1  0  0  0
  1 22  1  6  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
  4 32  1  0  0  0  0
  3 33  1  0  0  0  0
  2 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 20 37  1  0  0  0  0
 16 38  1  0  0  0  0
 19 39  1  0  0  0  0
 18 40  1  0  0  0  0
 17 41  1  0  0  0  0
 30 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 31 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  ZZC   1 6
M  ZZC   2 5
M  ZZC   3 4
M  ZZC   4 3
M  ZZC   5 2
M  ZZC   6 1
M  ZZC   8 OH_2
M  ZZC  10 OCH3
M  ZZC  11 1'
M  ZZC  13 7''
M  ZZC  14 1''
M  ZZC  16 6''
M  ZZC  17 5''
M  ZZC  18 4''
M  ZZC  19 3''
M  ZZC  20 2''
M  ZZC  21 H1
M  ZZC  22 H6
M  ZZC  24 7'''
M  ZZC  26 1'''
M  ZZC  27 2'''
M  ZZC  28 3'''
M  ZZC  29 4'''
M  ZZC  30 5'''
M  ZZC  31 6'''
M  ZZC  32 3a
M  ZZC  33 4a
M  ZZC  34 5a
M  ZZC  35 1'a
M  ZZC  36 1'b
M  ZZC  37 2''a
M  ZZC  38 6''a
M  ZZC  39 3''a
M  ZZC  40 4''a
M  ZZC  41 5''a
M  ZZC  42 5'''a
M  ZZC  43 3'''a
M  ZZC  44 4'''a
M  ZZC  45 6'''a
M  ZZC  46 2'''a
M  END
>  <NMREDATA_VERSION>
1.1\

>  <NMREDATA_LEVEL>
0\

>  <NMREDATA_SOLVENT>
CDCl3\

>  <NMREDATA_FORMULA>
C22H21ClO6\

>  <NMREDATA_TEMPERATURE>
298 K\



>  <NMREDATA_ASSIGNMENT>
6, 71.544, 1\
5, 126.356, 2\
4, 129.518, 3\
3, 58.192, 4\
2, 75.743, 5\
1, 79.273, 6\
OCH3, 60.300, 10\
HOCH3, 3.64, H10\
1', 66.625, 11\
7'', 166.770, 13\
1'', 129.630, 14\
6'', 129.730, 16\
5'', 128.464, 17\
4'', 133.478, 18\
3'', 128.464, 19\
2'', 129.730, 20\
H1, 4.045, 21\
H6, 5.824, 22\
7''', 165.994, 24\
1''', 129.669, 26\
2''', 129.791, 27\
3''', 128.464, 28\
4''', 133.296, 29\
5''', 128.464, 30\
6''', 129.789, 31\
3a, 4.729, 32\
4a, 6.002, 33\
5a, 5.862, 34\
1'a, 4.771, 35\
1'b, 4.771, 36\
2''a, 7.909, 37\
6''a, 7.911, 38\
3''a, 7.367, 39\
4''a, 7.516, 40\
5''a, 7.367, 41\
5'''a, 7.367, 42\
3'''a, 7.367, 43\
4'''a, 7.516, 44\
6'''a, 7.978, 45\
2'''a, 7.978, 46\



>  <NMREDATA_J>

>  <NMREDATA_1D_1H>
Larmor=500.157500775\
Pulseprogram=zg30\
Spectrum_Location=file:MTRM-4/MTRM-4 600/1/fid\
7.978, S=dd, J=7.6,1.6, L=2'''a, 6'''a, E=42634.507, N=2\
7.909, S=dd, J=8.1,1.3, L=2''a, 6''a, E=43089.398, N=2\
7.554-7.4779, S=m, L=4'''a, 4''a, E=44174.825, N=2\
7.398-7.3319, S=m, L=3'''a, 3''a, 5'''a, 5''a, E=79314.189, N=4\
7.262, S=s, E=12790.966, N=1\
6.010, S=ddd, J=10.0,3.7,1.4, L=4a, E=22630.299, N=1\
5.860, S=dd, J=9.9,3.1, L=H6, 5a, E=22454.287, N=1\
5.824, S=dt, J=5.8,2.9, L=H6, E=23293.866, N=1\
4.769, S=d, J=12.6, L=1'a, 1'b, E=37678.768, N=2\
4.728, S=d, J=3.6, L=3a, E=15671.889, N=1\
4.045, S=d, J=5.5, L=H1, E=18861.666, N=1\
3.642, S=s, L=HOCH3, E=56991.343, N=3\
2.947, S=s, L=HOH_2, E=15565.778, N=1\

>  <NMREDATA_1D_13C>
Larmor=125.77665141\
Pulseprogram=zgzrse\
Spectrum_Location=file:Compound1_MTRM4_FIDs/Compound1_MTRM4/2/fid\
166.770, S=s, E=4038.548\
165.994, S=s, E=4254.209\
133.478, S=s, E=20061.497\
133.296, S=s, E=23761.735\
129.791, S=s, E=39734.523\
129.730, S=s, E=39958.332\
129.669, S=s, E=14791.842\
129.630, S=s, E=3876.097\
129.587, S=s, E=4562.240\
128.586, S=s, E=41469.722\
128.491, S=s, E=40090.806\
126.536, S=s, E=19838.447\
79.327, S=s, E=19789.635\
75.743, S=s, E=5482.409\
71.813, S=s, E=15669.491\
66.704, S=s, E=17032.901\
60.503, S=s, E=12082.785\
58.272, S=s, E=14034.201\

>  <NMREDATA_2D_13C_1J_1H>
Larmor=500.15868908322\
CorType=HSQC\
Pulseprogram=hsqcetgpsisp2.2\
Spectrum_Location=file:MTRM-4/MTRM-4 600/7/ser\
OCH3/HOCH3\
1/H1\
6/H6\
3/3a\
4/4a\
5/5a\
1'/1'a\
1'/1'b\
2''/2''a\
6''/6''a\
3''/3''a\
4''/4''a\
5''/5''a\
5'''/5'''a\
3'''/3'''a\
4'''/4'''a\
6'''/6'''a\
2'''/2'''a\

>  <NMREDATA_2D_1H_D_1H>
Larmor=500.15800093\
CorType=NOESY\
Pulseprogram=noesygpphpp\
Spectrum_Location=file:MTRM-4 600/MTRM-4 rp cdcl3 500/10/ser\
H1/HOH_2\
H6/HOH_2\
1'a/HOH_2\
1'b/HOH_2\
3a/HOH_2\
H1/HOCH3\
H6/HOCH3\
1'a/HOCH3\
1'b/HOCH3\
2''a/HOCH3\
2'''a/HOCH3\
3a/HOCH3\
6''a/HOCH3\
6'''a/HOCH3\
HOH_2/H1\
HOCH3/H1\
H6/H1\
1'a/H1\
1'b/H1\
2''a/H1\
2'''a/H1\
3a/H1\
6''a/H1\
6'''a/H1\
HOH_2/H6\
HOCH3/H6\
H1/H6\
1'a/H6\
1'b/H6\
2'''a/H6\
3a/H6\
6'''a/H6\
HOH_2/3a\
HOCH3/3a\
H1/3a\
H6/3a\
2''a/3a\
4a/3a\
5a/3a\
6''a/3a\
3a/4a\
2'''a/5a\
3a/5a\
6'''a/5a\
HOH_2/1'a\
HOCH3/1'a\
H1/1'a\
H6/1'a\
2'''a/1'a\
6'''a/1'a\
HOH_2/1'b\
HOCH3/1'b\
H1/1'b\
H6/1'b\
2'''a/1'b\
6'''a/1'b\
HOCH3/2''a\
H1/2''a\
3a/2''a\
HOCH3/6''a\
H1/6''a\
3a/6''a\
HOCH3/6'''a\
H1/6'''a\
H6/6'''a\
1'a/6'''a\
1'b/6'''a\
5a/6'''a\
HOCH3/2'''a\
H1/2'''a\
H6/2'''a\
1'a/2'''a\
1'b/2'''a\
5a/2'''a\

>  <NMREDATA_2D_1H_TJ_1H>
Larmor=500.157350729\
CorType=TOCSY\
Pulseprogram=mlevgpph19\
Spectrum_Location=file:MTRM-4 600/MTRM-4 rp cdcl3 500/11/ser\
H6/H1\
3a/H1\
4a/H1\
H1/H6\
H1/3a\
4a/3a\
5a/3a\
H1/4a\
3a/4a\
5a/4a\
3a/5a\
4a/5a\
3''a/2''a\
4''a/2''a\
5''a/2''a\
6''a/2''a\
2''a/6''a\
3''a/6''a\
4''a/6''a\
5''a/6''a\
2''a/3''a\
4''a/3''a\
5''a/3''a\
6''a/3''a\
2''a/4''a\
3''a/4''a\
5''a/4''a\
6''a/4''a\
2''a/5''a\
3''a/5''a\
4''a/5''a\
6''a/5''a\
2'''a/5'''a\
3'''a/5'''a\
4'''a/5'''a\
6'''a/5'''a\
2'''a/3'''a\
4'''a/3'''a\
5'''a/3'''a\
6'''a/3'''a\
2'''a/4'''a\
3'''a/4'''a\
5'''a/4'''a\
6'''a/4'''a\
2'''a/6'''a\
3'''a/6'''a\
4'''a/6'''a\
5'''a/6'''a\
3'''a/2'''a\
4'''a/2'''a\
5'''a/2'''a\
6'''a/2'''a\

>  <NMREDATA_2D_13C_NJ_1H>
Larmor=500.157500775\
CorType=HMBC\
Pulseprogram=hmbcetgpl3nd\
Spectrum_Location=file:Compound1_MTRM4_FIDs/Compound1_MTRM4/8/ser\
1/HOH_2\
1'/HOH_2\
2/HOH_2\
3/HOH_2\
1/HOCH3\
1'/H1\
2/H1\
3/H1\
4/H1\
5/H1\
6/H1\
1/H6\
2/H6\
4/H6\
5/H6\
7'''/H6\
1/3a\
1'/3a\
2/3a\
4/3a\
5/3a\
1/4a\
2/4a\
3/4a\
5/4a\
6/4a\
1/5a\
2/5a\
3/5a\
4/5a\
6/5a\
1/1'a\
2/1'a\
3/1'a\
4/1'a\
7''/1'a\
1/1'b\
2/1'b\
3/1'b\
4/1'b\
7''/1'b\
1''/2''a\
3''/2''a\
4''/2''a\
5''/2''a\
6''/2''a\
7''/2''a\
1''/6''a\
2''/6''a\
3''/6''a\
4''/6''a\
5''/6''a\
7''/6''a\
1''/3''a\
2''/3''a\
4''/3''a\
5''/3''a\
6''/3''a\
7''/3''a\
1''/4''a\
2''/4''a\
3''/4''a\
5''/4''a\
6''/4''a\
1''/5''a\
2''/5''a\
3''/5''a\
4''/5''a\
6''/5''a\
7''/5''a\
1'''/5'''a\
2'''/5'''a\
3'''/5'''a\
4'''/5'''a\
6'''/5'''a\
7'''/5'''a\
1'''/3'''a\
2'''/3'''a\
4'''/3'''a\
5'''/3'''a\
6'''/3'''a\
7'''/3'''a\
1'''/4'''a\
2'''/4'''a\
3'''/4'''a\
5'''/4'''a\
6'''/4'''a\
1'''/6'''a\
2'''/6'''a\
3'''/6'''a\
4'''/6'''a\
5'''/6'''a\
7'''/6'''a\
1'''/2'''a\
3'''/2'''a\
4'''/2'''a\
5'''/2'''a\
6'''/2'''a\
7'''/2'''a\

>  <NMREDATA_2D_1H_NJ_1H>
Larmor=500.15800093\
CorType=COSY\
Pulseprogram=cosygpmfqf\
Spectrum_Location=file:MTRM-4 600/MTRM-4 rp cdcl3 500/13/ser\
H6/H1\
H1/H6\
4a/H6\
4a/3a\
H6/4a\
3a/4a\
5a/4a\
4a/5a\
3''a/2''a\
6''a/2''a\
2''a/6''a\
5''a/6''a\
2''a/3''a\
4''a/3''a\
3''a/4''a\
5''a/4''a\
4''a/5''a\
6''a/5''a\
4'''a/5'''a\
6'''a/5'''a\
2'''a/3'''a\
4'''a/3'''a\
3'''a/4'''a\
5'''a/4'''a\
2'''a/6'''a\
5'''a/6'''a\
3'''a/2'''a\
6'''a/2'''a\

$$$$
