5152-30-7 ((13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3',2':14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolinium,2,3,13a,14,15,16,25,25a-octahydro-9,18,19,29-tetramethoxy-1,1,14,14-tetramethyl-,(13aR,25aS)-)

CAS号:
5152-30-7
英文名称:
13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3',2':14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolinium,2,3,13a,14,15,16,25,25a-octahydro-9,18,19,29-tetramethoxy-1,1,14,14-tetramethyl-,(13aR,25aS)-
分子式:
C40H48N2O6
分子量:
652.81893157959

13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3',2':14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolinium,2,3,13a,14,15,16,25,25a-octahydro-9,18,19,29-tetramethoxy-1,1,14,14-tetramethyl-,(13aR,25aS)-(5152-30-7)名称与标识符

名称

英文别名:
13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3',2':14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolinium,2,3,13a,14,15,16,25,25a-octahydro-9,18,19,29-tetramethoxy-1,1,14,14-tetramethyl-,(13aR,25aS)-;3-oxo-N-(4-phenylphenyl)butanamide;13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3',2':14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolinium,2,3,13a,14,15,16,2;metocurine;SCHEMBL447436;Q6824186;BDBM50237609;DB01336;CHEMBL1259;Dimethyl tubocurarine;CHEBI:6900;UNII-V0M92G2U26;Tubocurarine, O,O'-dimethyl-, (+)-;5152-30-7;(1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{18,22}.0^{27,31}.0^{16,34}]hexatriaconta-3,5,8,10,12(34),18(33),19,21,24(32),25,27(31),35-dodecaene-15,30-diium;Tubocuraranium, 6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyl-;N,N',O,O-Tetramethyl-(+)-tubocurine;NS00069810;6,6',7',12'-Tetramethoxy-2,2,2',2'-Tetramethyltubocuraran-2,2'-Diium;O,O-DIMETHYL-(+)-TUBOCURARINE;DTXSID0048262;Chondrocurarine, O,O'-dimethyl-;V0M92G2U26;CU9;DIMETHYLTUBOCURARINIUM [WHO-DD];O,O-Dimethylchondrocurarine;Metocurine ion;O,O'-Dimethyltubocurarine;BRN 3583380;C07919;dimethylchondrocurarine;13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolinium, 2,3,13a,14,15,16,25,25a-octahydro-9,18,19,29-tetramethoxy-1,1,14,14-tetramethyl-, (13aR,25aS)-;Metocurine cation;Dimethyltubocurarinium;dimethyl dl-curine dimethochloride;Tetrandrini dimethiodidum;Dimethyl-d-tubocurarine;Chondrocurarine, O,O'-dimethyl-(8CI);BRD-K16484091-001-01-1;(1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo(22.6.2.2^(3,6).1^(8,12).1^(18,22).0^(27,31).0^(16,34))hexatriaconta-3,5,8,10,12(34),18(33),19,21,24(32),25,27(31),35-dodecaene-15,30-diium;dimethyl-L-curine dimethochloride;Tubocuraranium, 6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyl-(9CI);(1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene;Metubine;SBI-0653875.0001;dimethyl-L-curine dimethoiodide;dimethylcurarine dimethochloride;DMCDM;DTXCID1028237;dimethylcurine;

标识符

InChIKey:
JFXBEKISTKFVAB-AJQTZOPKSA-N
Inchi:
1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1
SMILES:
O1C2C=CC(=CC=2)C[C@H]2C3C=C(C(=CC=3CC[N+]2(C)C)OC)OC2C(=CC=C(C=2)C[C@@H]2C3C1=C(C(=CC=3CC[N+]2(C)C)OC)OC)OC

13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3',2':14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolinium,2,3,13a,14,15,16,25,25a-octahydro-9,18,19,29-tetramethoxy-1,1,14,14-tetramethyl-,(13aR,25aS)-(5152-30-7)物化性质

实验特性

  • PSA : 46.17
  • 折射率 : 1.4670 (estimate)
  • 沸点 : 678.86°C (rough estimate)
  • 闪点 : °C
  • 密度 : 1.1209 (rough estimate)

计算特性

  • 精确分子量 : 253.11035
  • 氢键供体数量 : 0
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 4
  • 同位素质量 : 652.351
  • 重原子数量 : 48
  • 复杂度 : 1060
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 2
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 6.7
  • 拓扑分子极性表面积 : 55.4A^2

13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3',2':14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolinium,2,3,13a,14,15,16,25,25a-octahydro-9,18,19,29-tetramethoxy-1,1,14,14-tetramethyl-,(13aR,25aS)-(5152-30-7)相关文献