Marvin 07141017492D 46 53 0 0 1 0 999 V2000 11.7509 -9.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7460 -11.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9027 -11.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0519 -11.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3900 -11.2973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0934 -10.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1970 -9.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9031 -9.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0521 -9.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2112 -7.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9031 -7.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0554 -7.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0570 -5.7296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9092 -5.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7570 -5.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7525 -7.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6038 -5.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4475 -5.7181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2139 -5.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2078 -6.3892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6072 -3.7209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2826 -5.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4839 -3.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5042 -6.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -5.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2265 -4.4228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0813 -3.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9344 -4.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 -6.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -5.7618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9538 -6.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5008 -7.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8226 -7.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2399 -7.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0749 -5.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8790 -2.7181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 -3.7680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0776 -2.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9209 -1.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9215 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7661 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6115 -0.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6196 -1.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 -2.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1133 -4.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7457 -8.3646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 1 2 2 0 0 0 0 8 1 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 9 1 0 0 0 0 15 17 1 1 0 0 0 8 9 2 0 0 0 0 17 18 1 0 0 0 0 3 4 2 0 0 0 0 13 19 1 0 0 0 0 9 4 1 0 0 0 0 12 20 1 1 0 0 0 17 21 2 0 0 0 0 8 11 1 0 0 0 0 22 23 1 0 0 0 0 23 26 1 0 0 0 0 25 24 1 0 0 0 0 24 22 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 29 1 0 0 0 0 25 34 1 6 0 0 0 29 35 1 1 0 0 0 23 36 2 0 0 0 0 28 37 2 0 0 0 0 27 38 1 6 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 39 1 0 0 0 0 22 45 1 1 0 0 0 22 18 1 0 0 0 0 11 46 1 6 0 0 0 M END > CHEBI:4562 > dihydroergotamine > Ergotamine in which a single bond replaces the double bond between positions 9 and 10. A semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine, it is used (as the methanesulfonic or tartaric acid salts) for the treatment of migraine and orthostatic hypotension. > 3 > CHEBI:4826; CHEBI:658566 > Dihydroergotamine; 9,10-dihydroergotamine; 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione; 5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman > (10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman > dihydroergotaminum; dihydroergotamine; dihidroergotamina > C33H37N5O5 > 583.67740 > 583.27947 > 0 > [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O > InChI=1S/C33H37N5O5/c1-32(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/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 > LUZRJRNZXALNLM-JGRZULCMSA-N > 78887 > 511-12-6 > 511-12-6 > DB00320 > C07798 > D07837 > C00001724 > LSM-3619 > 511-12-6 > Dihydroergotamine > 10954953; 20132337; 8145914 $$$$