4-[[9,10-二氢-4-(甲基氨基)-9,10-二羰基蒽基]氨基]甲苯-3-磺化铵

pro_cas
74137-68-1
pro_cdbregno
CCD00251128
pro_formula
C33 H35 N5 O5 . C H4 O3 S
pro_molWeight
677.775

basic_info

Product_Name: 4-[[9,10-二氢-4-(甲基氨基)-9,10-二羰基蒽基]氨基]甲苯-3-磺化铵
CAS: 74137-68-1
中文同义词: 4-[[9,10-二氢-4-(甲基氨基)-9,10-二羰基蒽基]氨基]甲苯-3-磺化铵
EnglishSynonyms: ERGOTAMININE METHANESULFONATE
pro_mdlNumber: MFCD01752729
pro_acceptors: 10
pro_donors: 3
pro_smile: C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@@H]5CN([C@@H]6Cc7c[nH]c8c7c(ccc8)C6=C5)C.CS(=O)(=O)O
InChi: InChI=1S/C33H35N5O5.CH4O3S/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;1-5(2,3)4/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,25+,26-,27-,32+,33-;/m0./s1
InChiKey: InChIKey=BTLDVNBXSZELNL-QCQIOXLBSA-N

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