3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
0.8139 -0.4861 1.6247 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2246 -1.3667 -1.1134 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9698 -1.6890 -0.4057 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2595 -1.8121 1.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9063 -0.5312 -1.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2825 0.2453 0.4876 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3568 1.3454 0.2074 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0519 0.8686 0.9834 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8218 2.4936 -0.6885 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0197 -0.6990 -0.7132 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5349 2.0095 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1087 -0.2496 1.1984 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6880 0.7907 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4665 3.0777 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 -1.6623 0.0201 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1247 -0.5762 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2406 -1.1718 -0.0243 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8396 3.6255 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4679 0.2841 1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6968 -3.0203 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4276 -1.4760 -2.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6118 1.7857 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8678 1.3094 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5943 2.0904 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3250 -0.1408 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4218 2.4877 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8227 1.6391 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7240 -0.8733 2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4934 1.5055 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 0.7279 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8558 3.8625 -0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2598 3.5531 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0236 -0.8555 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4298 -0.4908 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8424 -2.0340 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1758 4.0192 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4008 4.4533 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7183 3.2874 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9788 0.8500 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3550 0.9347 2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1248 -0.5446 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9301 -3.7973 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3437 -3.3136 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2804 -3.0195 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6284 -2.0981 -2.4439 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1877 -2.1027 -1.5531 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8986 -0.9270 -2.8496 H 1 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 15 1 0 0 0 0
5 17 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
M ISO 3 45 2 46 2 47 2
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trideuteriomethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
4.2 InChl
InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1/i4D3
4.3 InChlKey
SXYIRMFQILZOAM-SAMIBWLCSA-N
4.4 Canonical SMILES
CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])O[C@@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3[C@]24[C@H](O1)O[C@@](CC3)(OO4)C)C)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
