Am 16.02.2012 14:13, schrieb Robert Hanson:
Yes, that's basically the idea. I do like the yellow spacefill/wireframe. Wow:ATOM 1 O ZZZ A0401 0.0000 0.0000 0.0000 1.00 -0.279 ATOM 2 C LLW A0000 1.4238 0.0000 0.0000 1.00 0.036 ATOM 3 C LLW A0000 1.8257 1.4756 0.0000 1.00 0.036 ATOM 4 O ZZZ A0401 0.5982 2.1966 -0.0148 1.00 -0.278 ATOM 5 C LLW A0401 -0.4814 1.3126 0.2487 1.00 0.270That's clever. What is it? That's really all that does it? How does that work? :)
Of course that's not all to it.The differences you might see compared to standard pdb encoding are totally unrelated to JMol - JSpecView interaction, but define the highlighting / colouring of molecular interaction potential (e.g. "ZZZ" stands for hydrogen bond acceptor potential) and functional groups (e.g. "A0401" stands for acetal) in JMol.
In our implementation you need the 3 files + JMol + JSpecView: a jcamp file (*.jdx) a javascript file (*.js), and a pdb file (*.pdb)I include the other two files (you seem to have downloaded the pdb file for the substance already via JMol) for the 13C-NMR of 2-(3-nitrophenyl)-1,3-dioxolane here.
This is the corresponding java script file.
Information on how to set up the javascript files can be found on this site of Prof. Lancashire.//edit the following lines with link details var SpecType="C"; var ShowDesc="F"; CNMRLinks(65.35, 1, 0.5, "(atomno=2) or (atomno=3)"); CNMRLinks(102.10, 1, 0.5, "(atomno=5)"); CNMRLinks(121.37, 1, 0.5, "(atomno=12)"); CNMRLinks(123.73, 1, 0.5, "(atomno=14)"); CNMRLinks(129.14, 1, 0.5, "(atomno=15)"); CNMRLinks(132.47, 1, 0.5, "(atomno=16)"); CNMRLinks(140.09, 1, 0.5, "(atomno=11)"); CNMRLinks(148.05, 1, 0.5, "(atomno=13)");
http://wwwchem.uwimona.edu.jm/software/jcampdx.htmlAs already said, the jcamp files we coverted from ASCII output of the relevant instruments manually.
Here's the one for 13C NMR of 2-(3-nitrophenyl)-1,3-dioxolane:
This format is usually NOT the one you get from an (13C NMR) instrument when you ask the software to output jcamp-dx! You'll probably get the x/y values in some kind of not human-readable binary format that can be read by some software that read jcamp-dx, but I haven't found a program that can interconvert these different jcamp-dx formats.##TITLE=2-(3-Nitrophenyl)-1,3-dioxolan (CDCl3/250 MHz) ##JCAMP-DX=5.00 ##DATA TYPE=NMR SPECTRUM ##DATA CLASS=XYDATA ##ORIGIN=Dept.of Chem., Uni Regensburg, GERMANY ##OWNER=Public Domain ##DATE=01/06/05 ##TIME=16:00:00 ##SPECTROMETER/DATA SYSTEM=UNKNOWN ##INSTRUMENT PARAMETERS=X: 210.00,-10.00 ppm; 01/06/05 16:00; 250 MHz ##NPOINTS=3376 ##XUNITS=PPM ##XLABEL=PPM ##YUNITS=ARBITRARY UNITS ##XFACTOR= 1 ##YFACTOR= 1 ##FIRSTX=209.965 ##LASTX=-9.971 ##MAXY=14200 ##MINY=-250 ##FIRSTY=38 ##XYDATA=(XY..XY) 209.965 38 209.894 24 209.829 -68 209.767 -22 209.702 53 209.637 19 209.576 8 209.510 190 209.445 113 209.384 16 209.318 -8 209.253 41 209.192 90 209.126 -38 209.055 -35 208.990 -27 208.924 -35 208.853 -46 208.788 -50 208.727 36 208.661 61 208.596 -94 208.534 -119 208.469 7 208.404 9 208.343 -41 208.277 -3 208.206 95 208.141 12 208.075 78 208.004 120 207.939 21 207.878 -48 207.812 130 207.747 69 207.686 -32 207.620 -27 207.555 -67 207.493 -77 207.428 -51 207.363 40 207.302 106 207.236 50 207.165 60 207.100 -26 207.034 69 206.963 -26 206.898 -30 206.837 49 206.771 -5 206.706 54 206.645 -45 206.579 -64 206.514 -12 206.453 58 206.387 8 206.316 57 206.251 -25 206.185 95 206.114 8 206.049 -2 205.988 -22 205.922 149 205.856 57 205.796 -3 205.730 4 205.665 -2 205.604 39 205.538 143 205.467 73 205.402 92 205.336 -68 205.265 33 205.200 114 205.139 57 205.073 66 205.008 -46 204.947 -60 204.881 12 204.816 -123 204.755 8 204.689 -25 204.618 21 204.553 13 204.486 -75 204.416 -70 204.351 64 204.290 62 204.224 -77 204.159 62 204.098 24 204.032 21 203.967 17 203.906 -30 203.840 -50 203.769 -115 203.704 -35 203.638 -55 203.567 -44 203.502 -5 203.441 -26 203.375 31 203.310 -51 203.249 -78 203.183 4 203.118 116 203.057 -76 202.991 -163 202.920 -28 202.855 -19 202.789 -13 202.718 57 202.653 -8 202.592 20 202.526 -41 202.461 -96 202.400 -13 202.334 58 202.269 15 202.207 -21 202.142 44 202.071 21 202.005 -5 201.940 -37 201.869 -146 201.804 -30 201.743 63 201.677 173 201.612 147 201.551 43 201.485 20 201.420 -22 201.359 -60 201.293 43 201.222 81 201.157 32 201.091 52 201.020 -17 200.955 -2 200.894 15 200.828 90 200.763 54 200.702 91 200.636 131 200.570 24 200.510 -86 200.444 -76 200.373 23 200.308 -70 200.242 -17 200.171 -2 200.106 121 200.045 98 199.979 64 199.914 105 199.853 -24 199.787 -78 199.722 -37 199.661 -64 199.595 38 199.529 199 199.469 64 199.403 -32 199.332 48 199.267 66 199.200 -18 199.130 57 199.065 8 199.004 37 198.938 103 198.873 -22 198.812 61 198.746 -50 198.681 -47 198.620 -10 198.554 18 198.483 37 198.418 8 198.352 62 198.281 -8 198.216 -50 198.154 20 198.089 29 198.024 -4 197.963 -122 197.897 -15 197.832 197 197.771 11 197.705 -58 197.634 4 197.569 -54 197.503 64 197.432 67 197.367 24 197.306 -117 197.240 -64 197.175 108 197.114 -36 197.048 -83 196.983 30 196.921 -8 196.856 -76 196.785 -131 196.719 -110 196.654 -12 196.583 -79 196.517 -10 196.457 18 196.391 78 196.326 13 196.265 -53 196.199 59 196.134 -60 196.073 -110 196.007 -73 195.936 7 195.871 -18 195.805 -16 195.734 81 195.669 60 195.608 24 195.542 -19 195.477 53 195.416 -59 195.350 69 195.284 -13 195.224 -45 195.158 -25 195.087 13 195.022 -10 194.956 -39 194.885 -53 194.820 -90 194.759 -61 194.693 -33 194.628 20 194.567 36 194.501 -51 194.436 -70 194.375 28 194.309 27 194.238 -7 194.173 -11 194.106 70 194.036 15 193.971 -9 193.909 107 193.844 42 193.779 -18 193.718 -20 193.652 -18 193.587 7 193.526 -55 193.460 -110 193.389 -179 193.324 -242 193.258 -27 193.187 77 193.122 49 193.061 119 192.995 46 192.930 58 192.868 -53 192.803 -46 192.738 -10 192.677 101 192.611 -18 192.546 -29 192.485 -17 192.419 -6 192.348 -102 192.283 -73 192.217 -104 192.146 -70 192.081 -90 192.020 20 191.954 42 191.889 75 191.828 38 191.762 39 191.697 -108 191.636 -67 191.570 -24 191.499 -31 191.433 -59 191.368 -35 191.297 123 191.231 107 191.171 -29 191.105 9 191.040 87 190.979 7 190.913 -17 190.848 -39 190.787 22 190.721 141 190.650 49 190.585 4 190.519 18 190.448 60 190.383 18 190.322 -42 190.256 38 190.191 24 190.130 65 190.064 49 189.999 4 189.938 -53 189.872 -70 189.801 105 189.736 121 189.670 33 189.599 -57 189.534 -126 189.473 -55 189.407 -46 189.342 -51 189.281 -16 189.215 28 189.150 -34 189.089 -9 189.023 -14 188.952 -27 188.887 -6 188.820 108 188.750 -16 188.685 11 188.624 54 188.558 14 188.493 23 188.432 41 188.366 66 188.301 6 188.240 24 188.174 26 188.103 109 188.038 108 187.972 78 187.901 55 187.836 48 187.775 -20 187.709 -33 187.644 89 187.582 34 187.517 -34 187.452 -23 187.391 -48 187.325 48 187.254 149 187.189 97 187.123 -54 187.052 181 186.987 77 186.926 -104 186.860 -115 186.795 -99 186.734 -156 186.668 -68 186.603 25 186.541 59 186.476 104 186.405 59 186.340 82 186.274 60 186.203 112 186.138 218 186.077 21 186.011 -59 185.945 -82 185.885 3 185.819 101 185.754 2 185.693 -104 185.627 -54 185.556 -39 185.491 -15 185.425 61 185.354 41 185.289 -15 185.228 -47 185.162 -52 185.097 -82 185.036 -26 184.970 18 184.904 -15 184.844 -125 184.778 -157 184.713 -140 184.652 13 184.586 -57 184.515 -16 184.450 134 184.384 61 184.313 -123 184.248 -50 184.187 -59 184.121 -81 184.056 -7 183.995 114 183.929 79 183.864 1 183.803 24 183.737 118 183.666 101 183.601 10 183.534 3 183.464 12 183.399 -112 183.338 -19 183.272 53 183.207 46 183.146 23 183.080 63 183.015 4 182.954 -47 182.888 11 182.817 -59 182.752 -92 182.686 -45 182.615 -28 182.550 -41 182.489 -148 182.423 -20 182.358 140 182.296 62 182.231 65 182.166 3 182.105 -12 182.039 -87 181.968 -20 181.903 -21 181.837 -30 181.766 -85 181.701 -72 181.640 5 181.574 16 181.509 14 181.448 75 181.382 -40 181.317 -47 181.255 40 181.190 69 181.119 187 181.054 55 180.988 13 180.917 -94 180.852 -106 180.791 -95 180.725 -109 180.659 7 180.599 -83 180.533 28 180.468 -121 180.407 -137 180.341 -101 180.270 -88 180.205 -52 180.139 -138 180.068 -89 180.003 -16 179.942 -20 179.876 -61 179.811 -100 179.750 -19 179.684 47 179.618 2 179.558 10 179.492 54 179.421 95 179.356 46 179.289 -15 179.219 -21 179.154 103 179.093 -44 179.027 105 178.962 -87 178.901 -65 178.835 -17 178.770 -44 178.709 11 178.643 32 178.572 -25 178.507 12 178.441 -16 178.370 -5 178.305 -100 178.243 46 178.178 9 178.113 -41 178.052 -9 177.986 9 177.921 -35 177.860 -87 177.794 -83 177.723 87 177.658 65 177.592 -75 177.521 18 177.456 123 177.395 -29 177.329 -39 177.264 -88 177.203 37 177.137 84 177.072 -76 177.011 -55 176.945 -37 176.880 55 176.819 17 176.753 -60 176.682 -26 176.617 -107 176.551 -29 176.480 -144 176.415 -158 176.354 38 176.288 -8 176.223 -9 176.162 -49 176.096 4 176.031 12 175.969 -22 175.904 -93 175.833 -119 175.767 -54 175.702 -96 175.631 -90 175.566 -23 175.505 7 175.439 -91 175.374 -60 175.313 -4 175.247 54 175.182 109 175.121 15 175.055 -45 174.984 88 174.919 -20 174.853 -114 174.782 -116 174.717 -133 174.656 34 174.590 42 174.525 52 174.464 63 174.398 24 174.332 -132 174.272 -167 174.206 -42 174.135 73 174.070 14 174.004 87 173.933 63 173.868 -59 173.807 -74 173.741 -8 173.676 15 173.615 -36 173.549 0 173.484 -11 173.423 -31 173.357 -30 173.286 2 173.221 -26 173.154 60 173.084 39 173.019 54 172.957 -14 172.892 37 172.827 81 172.766 48 172.700 108 172.635 -32 172.574 -106 172.508 -71 172.437 -111 172.372 -67 172.306 24 172.235 95 172.170 86 172.109 72 172.043 91 171.978 37 171.916 150 171.851 41 171.786 -123 171.725 20 171.659 -8 171.588 -48 171.523 89 171.457 155 171.386 -13 171.320 -75 171.260 6 171.194 16 171.129 -12 171.068 -137 171.002 14 170.937 120 170.876 -87 170.810 -134 170.739 -4 170.674 -22 170.608 -37 170.537 73 170.472 -63 170.411 2 170.345 -54 170.279 -100 170.219 -66 170.153 -69 170.088 -20 170.027 76 169.961 82 169.890 42 169.825 -23 169.759 41 169.688 3 169.623 -21 169.562 22 169.496 22 169.431 24 169.370 18 169.304 -38 169.239 -35 169.178 30 169.112 11 169.046 67 168.986 28 168.920 -150 168.849 -60 168.784 1 168.718 -16 168.647 -13 168.582 49 168.521 -7 168.455 -24 168.390 74 168.329 13 168.263 -143 168.198 -93 168.137 101 168.071 22 168.000 69 167.935 69 167.868 28 167.798 2 167.733 -3 167.671 132 167.606 -56 167.541 -85 167.480 36 167.414 28 167.349 27 167.288 75 167.222 102 167.151 75 167.086 -4 167.020 -51 166.949 -13 166.884 -27 166.823 -4 166.757 -1 166.692 -34 166.630 -18 166.565 92 166.500 35 166.439 53 166.373 -50 166.302 -6 166.237 -101 166.171 -81 166.100 148 166.034 16 165.974 -88 165.908 -131 165.843 -50 165.782 30 165.716 39 165.651 61 165.590 50 165.524 54 165.453 -55 165.388 -216 165.322 -107 165.251 -67 165.186 -63 165.125 10 165.059 150 164.993 107 164.933 101 164.867 99 164.802 37 164.741 33 164.675 20 164.604 -25 164.539 7 164.473 155 164.402 54 164.337 -20 164.276 -8 164.210 14 164.145 60 164.084 -76 164.018 -44 163.953 -61 163.892 45 163.826 7 163.755 -42 163.690 -87 163.623 77 163.553 87 163.488 48 163.427 -6 163.361 51 163.296 48 163.235 -103 163.169 -14 163.104 56 163.043 162 162.977 -33 162.906 -20 162.841 25 162.775 -41 162.704 -109 162.639 45 162.578 91 162.512 -55 162.447 -61 162.386 -15 162.320 -36 162.255 -43 162.194 -11 162.128 115 162.057 63 161.992 64 161.926 68 161.855 16 161.790 -42 161.729 -86 161.663 -143 161.598 -18 161.537 88 161.471 37 161.406 -16 161.344 -20 161.279 -47 161.214 -125 161.153 -171 161.087 -76 161.016 36 160.951 -123 160.885 -75 160.814 13 160.749 -48 160.688 -47 160.622 -18 160.557 -85 160.496 63 160.430 -48 160.365 -108 160.304 -93 160.238 17 160.167 -35 160.102 24 160.036 71 159.965 41 159.900 62 159.839 31 159.773 135 159.707 8 159.647 -23 159.581 82 159.516 -10 159.455 -65 159.389 27 159.318 72 159.253 -66 159.187 -83 159.116 -54 159.051 -48 158.990 22 158.924 -130 158.859 -10 158.798 -44 158.732 -99 158.666 -149 158.606 -31 158.540 -61 158.469 -87 158.404 -6 158.337 -15 158.267 -8 158.202 -91 158.141 -136 158.075 -71 158.010 -12 157.949 -57 157.883 -26 157.818 -49 157.757 27 157.691 148 157.620 184 157.555 25 157.489 -19 157.418 142 157.353 113 157.291 -14 157.226 9 157.161 45 157.100 112 157.034 95 156.969 -68 156.908 7 156.842 -35 156.771 -55 156.706 -100 156.640 -55 156.569 -48 156.504 -33 156.443 -45 156.377 -66 156.312 106 156.251 138 156.185 6 156.120 -2 156.058 30 155.993 127 155.922 141 155.856 63 155.791 -80 155.720 -26 155.654 -19 155.594 -73 155.528 -67 155.463 -4 155.402 50 155.336 13 155.271 -1 155.210 -39 155.144 -129 155.073 -110 155.008 -13 154.942 -52 154.871 -119 154.806 -99 154.745 -48 154.679 89 154.614 139 154.553 76 154.487 -29 154.421 -40 154.361 14 154.295 48 154.224 167 154.159 79 154.093 18 154.022 -2 153.957 -56 153.896 -53 153.830 65 153.765 34 153.704 -50 153.638 29 153.573 92 153.512 -26 153.446 -124 153.380 -31 153.320 110 153.254 22 153.183 -55 153.118 -9 153.051 30 152.981 104 152.916 55 152.855 21 152.789 88 152.724 -98 152.663 -161 152.597 -80 152.532 61 152.471 39 152.405 13 152.334 53 152.269 -85 152.203 67 152.132 50 152.067 55 152.005 -41 151.940 -9 151.875 -81 151.814 -129 151.748 37 151.683 -17 151.622 -65 151.556 2 151.485 -84 151.420 7 151.354 -29 151.283 -83 151.218 -18 151.157 135 151.091 246 151.026 90 150.965 58 150.899 81 150.834 119 150.773 96 150.707 56 150.636 103 150.570 -33 150.505 51 150.434 100 150.368 8 150.308 -122 150.242 -177 150.177 57 150.116 37 150.050 60 149.985 19 149.924 7 149.858 -25 149.787 6 149.722 7 149.656 -113 149.585 9 149.520 60 149.459 67 149.393 22 149.328 141 149.267 76 149.201 178 149.136 222 149.075 77 149.009 -54 148.938 2 148.873 49 148.807 -39 148.736 -66 148.671 48 148.610 2 148.544 -1 148.479 -102 148.418 -15 148.352 123 148.287 191 148.226 522 148.160 341 148.089 168 148.024 36 147.957 -15 147.887 -18 147.822 -107 147.761 -33 147.695 10 147.630 43 147.569 39 147.503 20 147.438 -28 147.377 55 147.311 174 147.240 179 147.175 23 147.109 -82 147.038 -39 146.973 -100 146.912 78 146.846 103 146.781 69 146.719 -72 146.654 -94 146.589 -123 146.528 -37 146.462 -36 146.391 -46 146.326 -53 146.260 -41 146.189 80 146.124 -38 146.063 -69 145.997 -76 145.932 63 145.871 42 145.805 -39 145.740 -57 145.679 -143 145.613 -86 145.548 -37 145.487 -35 145.421 93 145.350 86 145.284 -21 145.219 -29 145.148 115 145.082 119 145.022 98 144.956 -12 144.891 83 144.830 17 144.764 -81 144.699 -111 144.638 43 144.572 56 144.501 -68 144.436 -25 144.370 -69 144.299 65 144.234 21 144.173 -23 144.107 -13 144.041 69 143.981 -25 143.915 -148 143.850 -78 143.789 -130 143.723 -78 143.652 -38 143.587 -23 143.521 -16 143.450 25 143.385 31 143.324 22 143.258 46 143.193 -85 143.132 -56 143.066 11 143.001 116 142.940 198 142.874 97 142.803 -79 142.738 44 142.671 -2 142.601 -35 142.536 -15 142.475 -65 142.409 -24 142.344 -63 142.283 -73 142.217 -4 142.152 -60 142.091 -18 142.025 73 141.954 -18 141.889 56 141.823 -77 141.752 -46 141.687 -26 141.626 44 141.560 91 141.495 118 141.433 93 141.368 75 141.303 14 141.242 -49 141.176 -64 141.105 -81 141.040 -86 140.974 -51 140.903 24 140.838 39 140.777 85 140.711 3 140.646 -93 140.585 28 140.519 23 140.454 -152 140.392 -59 140.327 688 140.256 249 140.191 -30 140.125 -39 140.054 -10 139.989 -66 139.928 108 139.862 100 139.796 -146 139.736 -42 139.670 47 139.605 51 139.544 -24 139.478 -76 139.407 -15 139.342 -30 139.276 80 139.205 20 139.140 15 139.079 -61 139.013 1 138.948 -47 138.887 51 138.821 -110 138.755 -93 138.695 -155 138.629 -35 138.564 -17 138.503 -96 138.437 -15 138.366 4 138.301 97 138.235 110 138.164 -47 138.099 -5 138.038 -61 137.972 -64 137.907 10 137.846 -57 137.780 122 137.715 17 137.654 -73 137.588 -61 137.517 -52 137.452 -7 137.385 45 137.315 -60 137.250 -48 137.189 25 137.123 55 137.058 74 136.997 121 136.931 -44 136.866 -86 136.805 -49 136.739 -57 136.668 -42 136.603 96 136.537 135 136.466 -5 136.401 15 136.340 -6 136.274 54 136.209 -100 136.148 77 136.082 4 136.017 48 135.956 34 135.890 -43 135.819 16 135.754 -48 135.688 -117 135.617 -122 135.552 55 135.491 -37 135.425 40 135.360 0 135.299 7 135.233 -4 135.168 118 135.106 67 135.041 20 134.970 9 134.904 34 134.839 23 134.768 -2 134.703 37 134.642 12 134.576 4 134.511 -53 134.450 -36 134.384 -88 134.319 -149 134.258 -143 134.192 -123 134.121 -102 134.056 -31 133.990 -53 133.919 -55 133.854 -8 133.793 -66 133.727 -133 133.662 58 133.601 112 133.535 84 133.469 25 133.409 -60 133.343 -8 133.272 95 133.207 29 133.141 2 133.070 19 133.005 24 132.944 -8 132.878 -145 132.813 -6 132.752 130 132.686 189 132.626 6084 132.590 6861 132.550 1116 132.484 266 132.413 -134 132.348 47 132.287 24 132.221 47 132.156 112 132.094 -32 132.029 112 131.964 19 131.903 -19 131.837 98 131.772 -44 131.711 -98 131.645 23 131.574 93 131.509 -46 131.443 -8 131.372 115 131.307 72 131.246 -52 131.180 10 131.115 -59 131.053 31 130.988 -10 130.923 11 130.862 90 130.796 132 130.731 168 130.670 128 130.604 162 130.533 166 130.468 1 130.402 -32 130.331 -5 130.266 -38 130.205 57 130.139 95 130.074 30 130.012 -69 129.947 -14 129.882 21 129.820 -69 129.755 46 129.684 -24 129.618 -35 129.553 -30 129.482 54 129.416 703 129.371 6859 129.341 5259 129.290 608 129.225 66 129.164 56 129.098 37 129.033 134 128.971 120 128.906 -1 128.835 -96 128.770 -78 128.704 29 128.633 -25 128.568 -57 128.507 134 128.441 93 128.375 123 128.315 26 128.249 -43 128.183 -3 128.123 -29 128.057 -116 127.986 -73 127.921 22 127.855 -4 127.784 7 127.719 -27 127.658 108 127.592 70 127.527 -59 127.465 -10 127.400 -65 127.334 61 127.274 3 127.208 38 127.137 17 127.072 -2 127.006 54 126.935 -10 126.869 32 126.809 -26 126.743 -25 126.678 -76 126.617 78 126.551 18 126.486 -6 126.425 -153 126.359 -92 126.288 72 126.223 17 126.157 98 126.086 -73 126.021 21 125.959 94 125.894 28 125.828 101 125.768 108 125.702 45 125.637 -133 125.576 -72 125.510 28 125.439 -57 125.374 -25 125.308 34 125.237 40 125.172 1 125.111 46 125.045 -88 124.980 54 124.919 -31 124.853 -23 124.788 -1 124.726 -77 124.661 33 124.590 -30 124.524 -57 124.459 -120 124.388 96 124.322 84 124.262 135 124.196 112 124.131 55 124.070 49 124.004 2563 123.953 8147 123.903 994 123.832 235 123.767 -41 123.701 -39 123.630 -123 123.565 -155 123.504 23 123.438 -21 123.373 20 123.312 -49 123.246 -36 123.181 29 123.119 13 123.054 -76 122.983 -81 122.917 -34 122.852 -35 122.781 -51 122.715 13 122.655 62 122.589 29 122.524 -22 122.463 11 122.397 -55 122.332 -153 122.271 -85 122.205 -26 122.134 122 122.069 117 122.003 76 121.932 -34 121.867 -100 121.806 -46 121.740 156 121.675 1117 121.634 8213 121.608 5348 121.558 582 121.493 196 121.432 103 121.366 72 121.301 83 121.239 19 121.174 -78 121.108 28 121.048 -26 120.982 34 120.917 28 120.856 44 120.790 -25 120.719 -36 120.654 -151 120.588 -89 120.517 -33 120.452 -9 120.391 -55 120.325 89 120.260 88 120.199 -89 120.133 -103 120.068 -32 120.006 -11 119.941 12 119.870 -36 119.804 -94 119.739 18 119.668 107 119.602 3 119.542 16 119.476 29 119.411 -27 119.350 -36 119.284 -19 119.219 100 119.158 -4 119.092 35 119.021 83 118.956 12 118.890 -43 118.819 -17 118.754 51 118.693 7 118.627 69 118.562 -107 118.500 -36 118.435 93 118.369 8 118.309 -21 118.243 -67 118.172 -9 118.107 106 118.041 28 117.970 -2 117.905 -119 117.844 -48 117.778 -66 117.713 -38 117.652 38 117.586 -22 117.521 -14 117.459 24 117.394 -54 117.323 87 117.258 52 117.191 122 117.121 97 117.056 -2 116.994 57 116.929 -44 116.863 -111 116.803 -60 116.737 -46 116.672 -93 116.611 -62 116.545 14 116.474 55 116.409 55 116.343 90 116.272 -75 116.207 -144 116.146 -141 116.080 -53 116.015 3 115.953 36 115.888 22 115.822 -51 115.762 22 115.696 68 115.625 54 115.560 -153 115.494 -159 115.423 -137 115.357 -104 115.297 -156 115.231 -96 115.166 -106 115.105 -67 115.039 -82 114.974 -46 114.913 98 114.847 57 114.782 52 114.720 16 114.655 -139 114.584 -2 114.518 -78 114.453 -29 114.382 68 114.316 36 114.256 -38 114.190 -5 114.125 96 114.064 60 113.998 -7 113.933 -152 113.872 -63 113.806 -15 113.735 4 113.670 20 113.604 36 113.533 -75 113.468 -190 113.407 -10 113.341 51 113.276 102 113.214 63 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There is a php script putting both, JMol view of the molecule and JSpecView of the spectrum - on the screen. You can find it attached to this mail.
Only 4x 1H-NMR and 7x 13C-NMR (three of them may have a bug in the jcamp-format, they do not display correctly at the moment, but I haven't looked into it for a while, because I'm no longer employed at the university and there's NO budget for updating the site.)How many of these did you end up with? Might be a starting point.
Hope that helps.I'm looking forward to a real integration of JMol + JSpecView to make all this easier.
Greetings Reinhold ------------------------------------------------------------------------------------------ Dr. Reinhold StörmannUniversity of Bremen - Center for Environmental Research and Sustainable Technology
Leobener Str. D-28359 Bremen Germany
<<< text/html; name="interactive_spectrum.php": Unrecognized >>>
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