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
0.4999 0.6059 -1.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7501 1.6723 1.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4397 1.0446 0.6073 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4058 2.0118 -1.2076 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6873 0.6089 0.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4040 -0.2380 -0.4115 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8456 -0.8105 -0.2298 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6072 -1.3556 -0.7886 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8862 -2.0381 0.7189 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1081 0.5599 0.8157 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5272 -2.5535 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0381 -0.7632 -0.8924 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8860 0.2492 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8870 -3.1059 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2858 2.2298 -0.1011 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6907 1.6578 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 0.0192 0.3791 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2807 -2.6702 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0992 -1.8124 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3587 3.7427 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2738 0.9454 1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1724 -1.1532 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3477 -1.7249 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6061 -1.7150 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1184 -0.0595 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1808 -3.3615 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8710 -2.2806 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0323 -0.0489 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8886 -0.0925 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8996 0.3211 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 -3.9471 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1858 -3.5099 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4475 2.2916 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9134 1.6650 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4262 -0.6557 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6587 -2.9421 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2561 -3.5780 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9996 -1.9899 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3046 -2.4761 -0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7805 -2.4232 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0441 -1.3328 -1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 4.1536 0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 4.2394 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9712 4.0070 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4524 0.0454 2.0497 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6407 1.6460 2.0061 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2364 1.4268 1.2604 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,10R,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-LPUWUMSVSA-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
