 
  ChemDraw03061914552D
 
 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    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
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  2  0  0  0  0
 12 20  1  0  0  0  0
 17 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 18 25  2  0  0  0  0
 25 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 18  1  0  0  0  0
M  ZZC   1 3'''
M  ZZC   2 4'''
M  ZZC   3 5'''
M  ZZC   4 6'''
M  ZZC   5 1'''
M  ZZC   6 2'''
M  ZZC   7 7'''
M  ZZC   9 6
M  ZZC  10 5
M  ZZC  11 4
M  ZZC  12 3
M  ZZC  13 2
M  ZZC  14 1
M  ZZC  15 1'
M  ZZC  17 7''
M  ZZC  18 1''
M  ZZC  20 OH_3
M  ZZC  23 9
M  ZZC  24 OH_2
M  ZZC  25 6''
M  ZZC  26 5''
M  ZZC  27 4''
M  ZZC  28 3''
M  ZZC  29 2''
M  END
>  <NMREDATA_VERSION>
1.1\

>  <NMREDATA_LEVEL>
0\

>  <NMREDATA_SOLVENT>
cd2cl2\

>  <NMREDATA_FORMULA>
C22H22O7\

>  <NMREDATA_TEMPERATURE>
25 K\



>  <NMREDATA_ASSIGNMENT>
3''', 128.874, 1\
H3''', 7.34, H1\
4''', 133.538, 2\
H4''', 7.51, H2\
5''', 128.862, 3\
H5''', 7.34, H3\
6''', 130.012, 4\
H6''', 7.94, H4\
1''', 130.174, 5\
2''', 130.012, 6\
H2''', 7.94, H6\
7''', 166.270, 7\
6, 71.513, 9\
H6, 5.73, H9\
5, 126.157, 10\
H5, 5.84, H10\
4, 131.664, 11\
H4, 5.98, H11\
3, 70.470, 12\
H3, 4.39, H12\
2, 75.966, 13\
1, 80.083, 14\
H1, 3.92, H14\
1', 65.891, 15\
H1'', 4.79, H15\
H1''', 4.57, H15\
7'', 167.270, 17\
1'', 130.194, 18\
9, 60.326, 23\
H9, 3.61, H23\
6'', 129.962, 25\
H6'', 7.86, H25\
5'', 128.795, 26\
H5'', 7.34, H26\
4'', 133.671, 27\
H4'', 7.51, H27\
3'', 128.813, 28\
H3'', 7.34, H28\
2'', 129.962, 29\
H2'', 7.86, H29\



>  <NMREDATA_J>
H1'', H1''', 11.90\

>  <NMREDATA_1D_1H>
Larmor=399.9713895\
Pulseprogram=s2pul\
Spectrum_Location=file:Compounds/MTRM-14/MTRM-14_cd2cl2_PROTON_01.fid/fid\
7.975-7.9029, S=m, L=H2''', H6''', E=6.543, N=2\
7.904-7.8285, S=m, L=H2'', H6'', E=6.548, N=2\
7.561-7.4443, S=m, L=H4'', H4''', E=6.719, N=2\
7.391-7.2906, S=m, L=H3'', H3''', H5'', H5''', E=14.001, N=4\
5.978, S=ddd, J=10.2,3.3,1.7, L=H4, E=3.466, N=1\
5.835, S=dd, J=10.2,3.4, L=H5, E=3.388, N=1\
5.729, S=ddd, J=4.8,3.3,1.7, L=H6, E=3.147, N=1\
4.789, S=d, J=12.0, L=H1'', E=3.486, N=1\
4.567, S=d, J=12.2, L=H1''', E=3.724, N=1\
4.386, S=d, J=3.4, L=H3, E=3.327, N=1\
3.917, S=d, J=4.5, L=H1, E=3.305, N=1\
3.617, S=d, J=1.7, L=H9, E=9.586, N=3\
2.922-2.8125, S=m, L=HOH_2, E=5.068, N=1\
2.811-2.6892, S=m, L=HOH_3, E=5.100, N=1\

>  <NMREDATA_1D_13C>
Larmor=100.5833454\
Pulseprogram=s2pul\
Spectrum_Location=file:Compounds/MTRM-14/MTRM-88-2_CARBON_01.fid/fid\
167.269, S=s, E=0.030\
166.272, S=s, E=0.031\
133.656, S=s, L=4'', E=0.115\
133.552, S=s, L=4''', E=0.108\
131.663, S=s, E=0.098\
130.195, S=s, E=0.023\
130.174, S=s, E=0.035\
129.986, S=s, E=0.215\
129.930, S=s, E=0.185\
128.865, S=s, E=0.214\
128.808, S=s, E=0.206\
126.165, S=s, E=0.103\
80.131, S=s, E=0.108\
75.966, S=s, E=0.042\
71.526, S=s, E=0.112\
70.455, S=s, E=0.104\
65.870, S=s, E=0.117\
60.377, S=s, E=0.086\

>  <NMREDATA_2D_1H_D_1H>
Larmor=399.9707957\
CorType=NOESY\
Pulseprogram=NOESY\
Spectrum_Location=file:Compounds/MTRM-14/MTRM-14_cd2cl2_NOESY_01.fid/fid\
H6/H6'''\
H5/H6'''\
H1/H6'''\
H9/H6'''\
H6/H2'''\
H5/H2'''\
H1/H2'''\
H9/H2'''\
H6'''/H6\
H2'''/H6\
H3/H6\
H1/H6\
H9/H6\
HOH_2/H6\
H6'''/H5\
H2'''/H5\
H3/H5\
H3/H4\
H6/H3\
H5/H3\
H4/H3\
H1/H3\
HOH_3/H3\
HOH_2/H3\
H6''/H3\
H2''/H3\
H6'''/H1\
H2'''/H1\
H6/H1\
H3/H1\
HOH_3/H1\
H9/H1\
HOH_2/H1\
H6''/H1\
H2''/H1\
H3/H1''\
H1/H1''\
HOH_3/H1''\
H9/H1''\
HOH_2/H1''\
H6'''/H1'''\
H2'''/H1'''\
H6/H1'''\
H4/H1'''\
H1/H1'''\
HOH_3/H1'''\
H9/H1'''\
HOH_2/H1'''\
H3/HOH_3\
H1/HOH_3\
H6'''/H9\
H2'''/H9\
H6/H9\
H1/H9\
HOH_2/H9\
H6''/H9\
H2''/H9\
H6/HOH_2\
H3/HOH_2\
H1/HOH_2\
H9/HOH_2\
H3/H6''\
H1/H6''\
H9/H6''\
H3/H2''\
H1/H2''\
H9/H2''\

>  <NMREDATA_2D_1H_TJ_1H>
Larmor=399.9707957\
CorType=TOCSY\
Pulseprogram=TOCSY\
Spectrum_Location=file:Compounds/MTRM-14/MTRM-14_cd2cl2_TOCSY_01.fid/fid\
H4'''/H3'''\
H5'''/H3'''\
H6'''/H3'''\
H2'''/H3'''\
H3'''/H4'''\
H5'''/H4'''\
H6'''/H4'''\
H2'''/H4'''\
H3'''/H5'''\
H4'''/H5'''\
H6'''/H5'''\
H2'''/H5'''\
H3'''/H6'''\
H4'''/H6'''\
H5'''/H6'''\
H2'''/H6'''\
H3'''/H2'''\
H4'''/H2'''\
H5'''/H2'''\
H6'''/H2'''\
H5/H6\
H4/H6\
H3/H6\
H1/H6\
H6/H5\
H4/H5\
H3/H5\
H6/H4\
H5/H4\
H3/H4\
H6/H3\
H5/H3\
H4/H3\
H1/H3\
HOH_3/H3\
HOH_2/H3\
H6/H1\
H3/H1\
H3/HOH_3\
HOH_2/HOH_3\
H3/HOH_2\
HOH_3/HOH_2\
H5''/H6''\
H4''/H6''\
H3''/H6''\
H2''/H6''\
H6''/H5''\
H4''/H5''\
H3''/H5''\
H2''/H5''\
H6''/H4''\
H5''/H4''\
H3''/H4''\
H2''/H4''\
H6''/H3''\
H5''/H3''\
H4''/H3''\
H2''/H3''\
H6''/H2''\
H5''/H2''\
H4''/H2''\
H3''/H2''\

>  <NMREDATA_2D_13C_1J_1H>
Larmor=399.9713895\
CorType=HSQC\
Pulseprogram=HSQCAD\
Spectrum_Location=file:Compounds/MTRM-14/MTRM-88-2_HSQCAD_01.fid/fid\
3'''/H3'''\
4'''/H4'''\
5'''/H5'''\
6'''/H6'''\
2'''/H2'''\
6/H6\
5/H5\
4/H4\
3/H3\
1/H1\
1'/H1''\
1'/H1'''\
9/H9\
6''/H6''\
5''/H5''\
4''/H4''\
3''/H3''\
2''/H2''\

>  <NMREDATA_2D_1H_NJ_1H>
Larmor=399.9708085\
CorType=COSY\
Pulseprogram=gCOSY\
Spectrum_Location=file:Compounds/MTRM-14/MTRM-88-2_gCOSY_01.fid/fid\
H4'''/H3'''\
H5'''/H3'''\
H2'''/H3'''\
H3'''/H4'''\
H5'''/H4'''\
H6'''/H4'''\
H2'''/H4'''\
H3'''/H5'''\
H4'''/H5'''\
H6'''/H5'''\
H4'''/H6'''\
H5'''/H6'''\
H2'''/H6'''\
H3'''/H2'''\
H4'''/H2'''\
H6'''/H2'''\
H5/H6\
H4/H6\
H3/H6\
H1/H6\
H6/H5\
H4/H5\
H3/H5\
H1/H5\
H6/H4\
H5/H4\
H3/H4\
H6/H3\
H5/H3\
H4/H3\
H6/H1\
H5/H1\
H5''/H6''\
H4''/H6''\
H2''/H6''\
H6''/H5''\
H4''/H5''\
H3''/H5''\
H6''/H4''\
H5''/H4''\
H3''/H4''\
H2''/H4''\
H5''/H3''\
H4''/H3''\
H2''/H3''\
H6''/H2''\
H4''/H2''\
H3''/H2''\

>  <NMREDATA_2D_13C_NJ_1H>
Larmor=399.9713895\
CorType=HMBC\
Pulseprogram=gHMBCAD\
Spectrum_Location=file:Compounds/MTRM-14/MTRM-88-2_gHMBCAD_01.fid/fid\
1'''/H3'''\
2'''/H3'''\
4'''/H3'''\
5'''/H3'''\
6'''/H3'''\
7'''/H3'''\
2'''/H4'''\
3'''/H4'''\
5'''/H4'''\
6'''/H4'''\
1'''/H5'''\
2'''/H5'''\
3'''/H5'''\
4'''/H5'''\
6'''/H5'''\
7'''/H5'''\
1'''/H6'''\
2'''/H6'''\
3'''/H6'''\
4'''/H6'''\
5'''/H6'''\
7'''/H6'''\
1'''/H2'''\
3'''/H2'''\
4'''/H2'''\
5'''/H2'''\
6'''/H2'''\
7'''/H2'''\
1/H6\
4/H6\
5/H6\
1/H5\
3/H5\
6/H5\
2/H4\
3/H4\
6/H4\
1'/H3\
2/H3\
4/H3\
5/H3\
1'/H1\
2/H1\
3/H1\
5/H1\
6/H1\
9/H1\
1/H1''\
2/H1''\
3/H1''\
7''/H1''\
1/H1'''\
2/H1'''\
3/H1'''\
7''/H1'''\
1/H9\
1''/H6''\
2''/H6''\
3''/H6''\
4''/H6''\
5''/H6''\
7''/H6''\
1''/H5''\
2''/H5''\
3''/H5''\
4''/H5''\
6''/H5''\
7''/H5''\
2''/H4''\
3''/H4''\
5''/H4''\
6''/H4''\
1''/H3''\
2''/H3''\
4''/H3''\
5''/H3''\
6''/H3''\
7''/H3''\
1''/H2''\
3''/H2''\
4''/H2''\
5''/H2''\
6''/H2''\
7''/H2''\

$$$$
