DIHYDROERGOTAMINE TARTRATE CRYSTALLINE(5989-77-5) IR1
Product NameDIHYDROERGOTAMINE TARTRATE CRYSTALLINE
CAS5989-77-5
Molecular Formula2C33H37N5O5.C4H6O6
Molecular Weight1317.46
InChIInChI=1/2C33H37N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,23-,25-,26+,27+,32-,33+;/s3
InChIKey AYYQJUDESMECLY-ZLFFUXIXNA-N
Smiles[C@@]12(O)O[C@@](C)(NC(=O)[C@H]3CN([C@]4([H])CC5=CNC6C=CC=C(C5=6)[C@@]4([H])C3)C)C(=O)N1[C@@H](CC1C=CC=CC=1)C(=O)N1CCC[C@@]21[H].[C@@]12(O)O[C@@](C)(NC(=O)[C@H]3CN([C@]4([H])CC5=CNC6C=CC=C(C5=6)[C@@]4([H])C3)C)C(=O)N1[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@@]21[H].C(O)(C(=O)O)C(O)C(=O)O |&1:0,3,8,11,23,30,44,46,49,54,57,69,76,90,r|
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C33 H37 N5 O5 0.042 g : 0.5 ml DMSO-d6 dihydroergotamine tartrate 
Assign. Shift(ppm)
A 10.73 B *1 9.44 C 7.323 D 7.220 E 7.176 F 7.160 G 7.074 J 7.026 K 6.830 L *1 6.7 M 4.519 N 4.3 O 4.176 P 3.743 Q 3.40 R *2 3.36 S *3 3.199 T *4 3.18 U *3 3.080 V 2.99 W 2.96 X *5 2.736 Y *2 2.668 Z 2.534 A1 *4 2.51 A2 2.397 A3 *6 1.98 A4 *6 1.90 A5 *6 1.74 A6 *5 1.51 A7 1.508 ASSIGNED BY H-H AND C-H COSY. J(S,U)=-14.1HZ J(S,M)=6.6HZ J(U,M)=4.9HZ
Hz ppm Int.4291.04 10.737 205 4289.21 10.733 206 3773.41 9.442 289 2931.95 7.337 214 2930.66 7.334 293 2923.52 7.316 390 2893.48 7.241 206 2891.83 7.236 93 2886.34 7.223 418 2878.83 7.204 256 2873.15 7.190 208 2865.27 7.170 417 2860.69 7.158 82 2858.31 7.153 210 2855.93 7.147 61 2852.27 7.137 47 2850.99 7.134 68 2849.89 7.131 46 2834.50 7.093 152 2827.36 7.075 208 2819.30 7.055 140 2808.31 7.027 277 2733.21 6.840 186 2726.25 6.822 164 2675.51 6.695 48 1806.57 4.521 197 1669.01 4.177 623 1503.98 3.764 80 1498.12 3.749 97 1494.64 3.740 111 1491.71 3.733 44 1488.78 3.726 86 1369.35 3.427 54 1367.34 3.422 48 1360.19 3.404 84 1352.87 3.386 171 1349.94 3.378 154 1343.89 3.363 98 1339.13 3.351 146 1334.92 3.341 95 1291.14 3.231 73 1284.55 3.215 87 1277.04 3.196 181 1273.74 3.188 105 1273.19 3.186 106 1270.81 3.180 147 1264.76 3.165 82 1263.67 3.162 80 1262.93 3.161 79 1239.30 3.101 105 1234.36 3.089 120 1225.38 3.067 79 1220.44 3.054 70 1204.50 3.014 46 1204.14 3.013 46 1195.53 2.992 110 1184.17 2.964 113 1172.27 2.934 47 1100.46 2.754 62 1087.46 2.722 68 1078.67 2.700 62 1067.49 2.672 79 1067.13 2.671 79 1066.40 2.669 80 1053.02 2.635 57 1052.66 2.634 58 1052.29 2.634 57 1012.73 2.535 903 1009.61 2.527 276 969.87 2.427 54 966.02 2.418 57 963.27 2.411 42 959.43 2.401 79 955.76 2.392 77 949.35 2.376 45 945.14 2.365 43 944.77 2.364 42 802.27 2.008 55 798.79 1.999 65 795.86 1.992 55 792.56 1.984 74 784.69 1.964 53 775.53 1.941 48 769.85 1.927 81 763.07 1.910 128 756.48 1.893 81 752.45 1.883 85 746.40 1.868 48 703.73 1.761 46 703.36 1.760 45 694.20 1.738 62 687.79 1.721 52 687.24 1.720 51 686.32 1.718 49 685.96 1.717 48 610.49 1.528 135 602.98 1.509 1000 585.77 1.466 47
in DMSO-d6
KBr disc
nujol mull
