##TITLE=HNMR Calculated Spectrum $$ Begin of the link block ##JCAMP-DX=5.00 $$ Created in ACD/HNMR ##ORIGIN=ACD/Labs ##OWNER=ACD/Labs ##DATA TYPE=LINK ##BLOCKS=3 ##TITLE=HNMR Calculated Spectrum $$ Begin of the structure block ##JCAMP-CS=3.7 $$ Created in ACD/HNMR ##ORIGIN=ACD/Labs ##OWNER=ACD/Labs ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS: BLOCK_ID=2 ##BLOCK_ID=1 ##ATOMLIST= $$ AN AS NH 1 C 2 N 1 3 C 1 4 C 5 C 6 C 2 7 C 8 C 1 9 O 10 N 3 11 O 12 C 1 13 C 1 14 C 1 15 C 1 ##BONDLIST= $$ AN1 AN2 BT 1 3 D 1 4 S 1 6 S 2 3 S 2 7 S 4 7 D 4 12 S 5 8 S 5 9 D 5 11 S 6 8 S 7 13 S 8 10 S 12 14 D 13 15 D 14 15 S ##CHARGE= $$ CH AN1 +1 10 -1 11 ##XY_RASTER= $$ AN X Y Z 1 741 381 2 656 529 3 752 486 4 639 360 5 941 446 6 819 311 7 586 450 8 919 344 9 1041 479 10 998 273 11 863 517 12 586 269 13 481 450 14 481 269 15 429 360 ##END=$$ End of the structure block ##TITLE=HNMR Calculated Spectrum $$ Begin of the assignment block ##JCAMP-DX=5.00 $$ Created in ACD/HNMR ##ORIGIN=ACD/Labs ##OWNER=ACD/Labs ##CROSS REFERENCE=STRUCTURE: BLOCK_ID=1 ##BLOCK_ID=2 ##.OBSERVE FREQUENCY=1.234 ##.OBSERVE NUCLEUS=^1H ##DATA TYPE=NMR PEAK ASSIGNMENTS ##DATA CLASS=ASSIGNMENTS ##NPOINTS=12 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK ASSIGNMENTS=(XYA) (9.64250,1.00,<2>) (6.86402,1.00,<3>) (2.82444,1.00,<6>) (3.01444,1.00,<6>) (4.32004,1.00,<8>) (7.37700,1.00,<10>) (7.37700,1.00,<10>) (7.37700,1.00,<10>) (6.52700,1.00,<12>) (7.01100,1.00,<13>) (7.01100,1.00,<14>) (6.76667,1.00,<15>) ##END=$$ End of the assignment block ##TITLE=HNMR Calculated Spectrum $$ Begin of the data block ##JCAMP-DX=5.00 $$ Created in ACD/HNMR ##BLOCK_ID=3 ##DATA TYPE=NMR SPECTRUM ##DATA CLASS=XYDATA ##ORIGIN=ACD/Labs ##OWNER=ACD/Labs ##.OBSERVE FREQUENCY=100.0000 ##.OBSERVE NUCLEUS=^1H ##SPECTROMETER/DATA SYSTEM=?? ##NPOINTS=16000 ##FIRSTX=-100.00000000 ##LASTX=1100.00000000 ##MAXX=1100.00000000 ##MINX=-100.00000000 ##MAXY=1.03793490 ##MINY=0.00000000 ##XFACTOR=1.0000000000 ##YFACTOR=0.0000324355 ##FIRSTY=0.00000000 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3410 5040 4084 3759 4687 5227 4301 2777 1996 1762 1919 649.6 2565 3977 5283 4612 4202 5081 5224 4489 2746 1681 1139 850 689 602 650.7 568 582 669 883 1323 1913 1523 1396 1707 1938 1554 1016 736 636 661 651.8 818 1197 1918 1360 1237 1535 1879 1365 830 545 393 307 255 220 197 652.9 180 168 160 150 147 144 144 144 142 141 145 150 156 163 168 178 187 654.2 201 217 236 259 279 312 352 401 463 539 644 786 987 1287 1762 2578 655.4 4105 6990 10121 8506 7861 9803 10653 9117 6090 4746 4976 6600 7763 656.4 6496 4749 4352 5386 7617 5159 3795 3591 4486 6499 7508 6602 4777 657.4 4309 5393 7283 4764 2811 1783 1234 914 711 574 476 403 348 304 269 658.5 240 216 196 179 164 151 140 130 122 114 107 100 91 86 81 77 73 66 659.9 63 60 58 55 53 51 45 43 42 40 39 34 33 32 31 30 29 28 27 26 22 21 661.5 21 20 20 16 15 15 15 14 14 14 10 10 10 10 9 6 6 6 6 6 6 6 6 6 6 6 663.5 6 6 6 6 6 6 6 6 10 14 14 14 15 15 16 16 17 18 18 19 20 21 22 23 24 665.3 26 27 29 35 37 44 47 51 55 61 67 74 83 93 106 123 144 172 210 263 666.8 342 465 672 1048 1775 2945 3794 4351 3836 2854 1668 1013 678 494 667.9 388 325 289 271 268 279 307 358 444 589 848 1344 2292 3952 3306 3983 669.1 2124 1238 782 534 388 296 234 191 159 138 120 110 99 91 85 80 77 670.4 75 76 82 88 99 117 145 206 328 525 704 761 711 508 309 201 144 113 671.7 95 90 84 85 88 90 94 98 112 132 178 263 360 369 294 215 169 149 142 673.1 142 146 153 164 176 189 209 230 260 296 341 397 471 568 702 892 1176 674.4 1627 2400 3829 6408 11021 11915 12119 8946 5357 3380 2443 2062 2080 675.4 2566 3721 5271 4979 5200 3251 1980 1314 963 763 642 569 530 516 529 676.5 564 635 750 939 1261 1840 2961 5198 6847 6903 5659 3370 2014 1318 677.6 939 717 582 499 453 442 471 566 786 1157 1423 1600 1417 1077 672 678.7 440 320 256 214 191 169 157 145 137 135 132 135 143 155 177 216 292 680.0 428 639 583 651 421 299 236 209 199 198 202 212 226 244 266 295 331 681.2 376 430 504 596 731 919 1194 1625 2345 3647 6163 10385 13932 15325 682.3 14080 9965 5771 3504 2332 1682 1305 1072 932 855 818 815 871 970 683.3 1130 1385 1807 2557 3980 6680 11447 9589 11565 6282 3799 2536 1871 684.3 1502 1295 1189 1158 1195 1324 1562 2016 2883 3952 5264 5375 5510 685.3 5914 6421 7252 8019 7844 8216 8573 9503 11896 13848 14066 13234 12012 686.3 12063 13659 13285 14433 14054 12612 12510 12972 14253 14248 11864 687.1 10462 8337 7499 7943 7897 7343 7151 6038 5609 5351 5430 4108 3887 688.1 2243 1534 1132 890 723 607 523 456 405 364 329 301 277 256 230 215 689.3 187 169 152 140 115 106 97 86 79 70 61 53 45 38 31 32 37 41 46 48 690.8 49 51 53 55 57 59 61 64 66 69 73 76 80 85 90 95 102 109 117 128 140 692.3 154 173 200 232 275 342 439 603 904 1495 2448 2874 2511 1628 1129 693.5 957 995 1262 1890 2819 1889 1251 950 826 797 829 916 1066 1305 1687 694.6 2327 3483 5731 9961 13822 10370 6648 5160 5337 7280 11256 12984 10899 695.6 6482 3883 2583 1886 1489 1256 1115 1037 1006 1015 1062 1161 1306 696.5 1522 1855 2370 3204 4641 7324 12622 20390 23196 15981 10389 6252 697.4 4067 2882 2194 1771 1506 1341 1248 1214 1234 1313 1468 1732 2174 698.4 2941 4340 7065 11888 18301 16494 18479 10145 5913 3737 2570 1893 699.3 1470 1192 1001 866 774 706 659 630 616 617 635 674 742 853 1043 1371 700.5 1983 3176 5211 3384 2429 2143 2327 3045 4585 6830 6324 7359 9769 701.5 6569 4329 3446 3492 4516 6845 8547 6893 4669 3927 4437 4966 3946 702.5 2746 2250 2321 2999 4366 5123 5770 4698 3760 2425 1693 1377 1325 703.4 1530 2114 3106 2048 1382 1068 947 942 1039 1271 1745 2703 4325 6160 704.5 5954 6153 3844 2416 1723 1427 1370 1511 1950 2920 4483 5953 6167 705.5 5945 4056 2564 1838 1555 1555 1838 2574 4139 5433 5393 4281 2684 706.4 1809 1421 1302 1387 1735 2545 4201 5180 5127 4258 2602 1623 1127 707.4 868 731 665 660 715 854 1145 1747 2893 3868 2980 1946 1524 1568 2100 708.5 3174 3589 3075 1875 1159 804 626 537 506 523 593 754 1095 1794 2877 709.7 3209 2908 1862 1218 977 998 1300 2034 2962 1956 1131 701 476 345 710.7 262 210 174 147 127 112 99 89 81 75 69 64 60 56 53 50 48 42 40 38 712.2 37 35 31 30 29 28 27 27 26 25 25 24 24 24 20 19 19 19 19 19 15 15 713.9 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 715.5 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 717.2 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 718.8 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 720.5 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 722.1 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 723.8 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 725.4 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 727.1 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 728.7 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 730.4 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 732.0 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 733.7 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 735.3 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 737.0 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 738.6 31 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 740.3 33 33 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 35 741.9 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 38 38 743.6 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 745.2 40 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 43 43 43 43 43 746.9 43 43 44 44 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 46 46 46 748.5 46 47 47 47 47 47 47 47 48 48 48 48 48 48 49 49 49 49 49 49 50 50 750.2 50 50 50 50 51 51 51 51 51 51 52 52 52 52 52 53 53 53 53 53 53 54 751.8 54 54 54 54 55 55 55 55 55 56 56 56 56 56 57 57 57 57 57 58 58 58 753.5 58 58 59 59 59 59 60 60 60 60 60 61 61 61 61 62 62 62 62 63 63 63 755.1 63 63 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 68 68 68 68 69 756.8 69 69 69 70 70 70 71 71 71 71 72 72 72 73 73 73 73 74 74 74 75 75 758.4 75 76 76 76 77 77 77 78 78 78 78 79 79 79 80 80 81 81 81 82 82 82 760.1 83 83 83 84 84 84 85 85 86 86 86 87 87 88 88 88 89 89 89 90 90 91 761.7 91 92 92 92 93 93 94 94 95 95 95 96 96 97 97 98 98 99 99 100 100 763.3 101 101 101 102 102 103 103 104 104 105 106 106 107 107 108 108 109 764.6 109 110 110 111 111 112 113 113 114 114 115 115 116 117 117 118 118 765.8 119 120 120 121 122 122 123 124 124 125 126 126 127 128 128 129 130 767.1 130 131 132 133 133 134 135 135 136 137 138 139 139 140 141 142 143 768.4 143 144 145 146 147 148 148 149 150 151 152 153 154 155 156 156 157 769.7 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 174 175 770.9 176 177 178 179 180 181 183 184 185 186 187 189 190 191 192 194 195 772.2 196 198 199 200 202 203 204 206 207 209 210 211 213 214 216 217 219 773.5 221 222 224 225 227 229 230 232 234 235 237 239 240 242 244 246 248 774.8 250 251 253 255 257 259 261 263 265 267 269 272 274 276 278 280 282 776.0 285 287 289 292 294 297 299 301 304 306 309 312 314 317 320 322 325 777.3 328 331 334 336 339 342 345 348 352 355 358 361 364 368 371 374 378 778.6 381 385 389 392 396 400 403 407 411 415 419 423 427 432 436 440 445 779.9 449 454 458 463 468 472 477 482 487 492 498 503 508 514 519 525 530 781.1 536 542 548 554 560 567 573 580 586 593 600 607 614 621 628 636 643 782.4 651 659 667 675 683 692 700 709 718 727 736 746 755 765 775 785 796 783.7 806 817 828 839 851 863 874 887 899 912 925 938 951 965 979 993 1008 785.0 1023 1038 1054 1070 1086 1103 1120 1138 1156 1174 1193 1212 1232 785.9 1252 1272 1293 1315 1337 1360 1383 1407 1431 1456 1482 1508 1535 786.9 1563 1591 1621 1651 1681 1713 1745 1779 1813 1848 1885 1922 1960 787.9 2000 2040 2082 2125 2169 2215 2262 2310 2360 2411 2464 2519 2575 788.9 2633 2693 2755 2819 2885 2953 3024 3096 3171 3249 3329 3413 3498 789.8 3587 3679 3774 3873 3975 4080 4189 4303 4420 4541 4667 4797 4932 790.8 5072 5217 5367 5523 5684 5850 6023 6202 6387 6578 6777 6981 7193 791.8 7411 7637 7869 8109 8356 8609 8870 9137 9411 9690 9976 10266 10562 792.8 10861 11163 11468 11774 12079 12384 12686 12983 13275 13558 13833 793.6 14095 14345 14578 14795 14992 15168 15321 15450 15554 15630 15680 794.4 1 15680 15630 15554 15450 15321 15168 14992 14795 14578 14345 14095 795.3 13833 13558 13275 12983 12686 12384 12079 11774 11468 11163 10861 796.1 10562 10266 9976 9690 9411 9137 8870 8609 8356 8109 7869 7637 7411 797.1 7193 6981 6777 6578 6387 6202 6023 5850 5684 5523 5367 5217 5072 798.1 4932 4797 4667 4541 4420 4303 4189 4080 3975 3873 3774 3679 3587 799.1 3498 3413 3329 3249 3171 3096 3024 2953 2885 2819 2755 2693 2633 800.0 2575 2519 2464 2411 2360 2310 2262 2215 2169 2125 2082 2040 2000 801.0 1960 1922 1885 1848 1813 1779 1745 1713 1681 1651 1621 1591 1563 802.0 1535 1508 1482 1456 1431 1407 1383 1360 1337 1315 1293 1272 1252 803.0 1232 1212 1193 1174 1156 1138 1120 1103 1086 1070 1054 1038 1023 803.9 1008 993 979 965 951 938 925 912 899 887 874 863 851 839 828 817 805.1 806 796 785 775 765 755 746 736 727 718 709 700 692 683 675 667 659 806.4 651 643 636 628 621 614 607 600 593 586 580 573 567 560 554 548 542 807.7 536 530 525 519 514 508 503 498 492 487 482 477 472 468 463 458 454 809.0 449 445 440 436 432 427 423 419 415 411 407 403 400 396 392 389 385 810.2 381 378 374 371 368 364 361 358 355 352 348 345 342 339 336 334 331 811.5 328 325 322 320 317 314 312 309 306 304 301 299 297 294 292 289 287 812.8 285 282 280 278 276 274 272 269 267 265 263 261 259 257 255 253 251 814.1 250 248 246 244 242 240 239 237 235 234 232 230 229 227 225 224 222 815.4 221 219 217 216 214 213 211 210 209 207 206 204 203 202 200 199 198 816.6 196 195 194 192 191 190 189 187 186 185 184 183 181 180 179 178 177 817.9 176 175 174 172 171 170 169 168 167 166 165 164 163 162 161 160 159 819.2 158 157 156 156 155 154 153 152 151 150 149 148 148 147 146 145 144 820.5 143 143 142 141 140 139 139 138 137 136 135 135 134 133 133 132 131 821.7 130 130 129 128 128 127 126 126 125 124 124 123 122 122 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39 39 39 38 38 38 38 38 845.3 38 38 38 37 37 37 37 37 37 37 37 37 37 36 36 36 36 36 36 36 36 36 846.9 35 35 35 35 35 35 35 35 35 35 35 34 34 34 34 34 34 34 34 34 34 33 848.6 33 33 33 33 33 33 33 33 33 33 32 32 32 32 32 32 32 32 32 32 32 32 850.2 31 31 31 31 31 31 31 31 31 31 31 31 30 30 30 30 30 30 30 30 30 30 851.9 30 30 30 29 29 29 29 29 29 29 29 29 29 29 29 29 28 28 28 28 28 28 853.5 28 28 28 28 28 28 28 28 27 27 27 27 27 27 27 27 27 27 27 27 27 27 855.2 27 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 25 25 25 25 25 856.8 25 25 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 24 24 858.5 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 860.1 23 23 23 23 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 861.8 22 22 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 863.4 21 21 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 865.1 20 20 20 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 866.7 19 19 19 19 19 19 19 18 18 18 18 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