549-07-5 (胰岛素,Insularine)

快速询单

结构式：

胰岛素MOL文件

CAS号：

549-07-5

中文名称：

胰岛素

英文名称：

Insularine

分子式：

C₃₈H₄₀N₂O₆

分子量：

620.734010696411

胰岛素(549-07-5)名称与标识符

名称

英文别名：

6,9-(Epoxymethano)-8,11:20,23-dietheno-1H,12H-[1,10]dioxacyclooctadecino[2,3,4-ij:11,12,13-i'j']diisoquinoline,2,3,12a,13,14,15,24,24a-octahydro-5,17,18-trimethoxy-1,13-dimethyl-,(12aR,24aR)- (9CI);6,9-(Epoxymethano)-8,11:20,23-dietheno-1H,12H-[1,10]dioxacyclooctadecino[2,3,4-ij:11,12,13-i'j']diisoquinoline,2,3,12a,13,14,;[12aR-(12aR*,24aR*)]-2,3,12a,13,14,15,24,24a-Octahydro-5,17,18-trimethoxy-1,13-dimethyl-6,9-(epoxymethano)-8,11:20,23-dietheno-1H,12H-[1,10]dioxacyclooctadecino[2,3,4-ij:11,12,13-i'j']diisoqui;6,9-(Epoxymethano)-8,11:20,23-dietheno-1H,12H-[1,10]dioxacyclooctadecino[2,3,4-ij:11,12,13-i'j']diisoquinoline,2,3,12a,13,14,15,24,24a-octahydro-5,17,18-trimethoxy-1,13-dimethyl-,[12aR-(12aR*,24aR*)]-;Insularine (7CI,8CI);O-Methylinsulanoline;Insularine;60I96OKL0W;Insularine [MI];Q27263227;6,9-(Epoxymethano)-8,11:20,23-dietheno-1H,12H-(1,10)dioxacyclooctadecino(2,3,4-ij:11,12,13-i'j')diisoquinoline, 2,3,12a,13,14,15,24,24a-octahydro-5,17,18-trimethoxy-1,13-dimethyl-, (12aR,24aR)-;UNII-60I96OKL0W;549-07-5;

标识符

InChIKey：

DPLLCJFNXPKFPB-FQLXRVMXSA-N

Inchi：

1S/C38H40N2O6/c1-39-14-13-25-20-32(42-4)36-38-34(25)28(39)17-22-6-9-27(10-7-22)45-37-33-24(19-31(41-3)35(37)43-5)12-15-40(2)29(33)18-23-8-11-30(46-38)26(16-23)21-44-36/h6-11,16,19-20,28-29H,12-15,17-18,21H2,1-5H3/t28-,29-/m1/s1

SMILES：

O1C2=CC=C3C=C2COC2C(=CC4CCN(C)[C@H](CC5C=CC(=CC=5)OC5=C(C(=CC6CCN(C)[C@H](C3)C=65)OC)OC)C=4C1=2)OC

胰岛素(549-07-5)物化性质

计算特性

精确分子量 : 620.28863700g/mol
氢键供体数量 : 0
氢键受体数量 : 8
可旋转化学键数量 : 3
同位素质量 : 620.28863700g/mol
重原子数量 : 46
复杂度 : 1030
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） : 6.2
拓扑分子极性表面积 : 61.9

胰岛素(549-07-5)相关文献

1. 367. Structural correlations in the nuclear magnetic resonance spectra of bisbenzylisoquinoline and aporphine alkaloids
I. R. C. Bick,J. Harley-Mason,N. Sheppard,M. J. Vernengo J. Chem. Soc. 1961 1896
2. Alkaloids of Daphnandra species. Part VII. Chemical evidence for the structure of repanduline
John Harley-Mason,A. S. Howard,W. I. Taylor,M. J. Vernengo,I. R. C. Bick,P. S. Clezy J. Chem. Soc. C 1967 1948
3. β-Phenylethylamines and the isoquinoline alkaloids
K. W. Bentley Nat. Prod. Rep. 1995 12 419
4. β-Phenylethylamines and the isoquinoline alkaloids
Kenneth W. Bentley Nat. Prod. Rep. 2006 23 444
5. β-Phenylethylamines and the isoquinoline alkaloids
K. W. Bentley Nat. Prod. Rep. 1987 4 677
6. 399. Optical rotatory dispersion. Part XIV. Bisbenzyltetra-hydroisoquinoline alkaloids
A. R. Battersby,I. R. C. Bick,W. Klyne,J. P. Jennings,Patricia M. Scopes,M. J. Vernengo J. Chem. Soc. 1965 2239
7. Mass spectrometry of bisbenzylisoquinoline alkaloids. Part III. Alkaloids derived from coclaurine units joined head-to-tail
J. Baldas,I. R. C. Bick,Toshiro Ibuka,R. S. Kapil,Q. N. Porter J. Chem. Soc. Perkin Trans. 1 1972 599
8. Index pages
Nat. Prod. Rep. 1987 4 I1