3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
-1.4583 3.2766 1.0877 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0125 1.8904 1.0839 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2367 -1.5515 0.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4459 -1.8271 1.6931 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9086 -0.2121 -1.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4278 -3.1409 -0.5951 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0998 1.8637 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6386 0.7868 -0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0856 2.1966 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6668 -0.6717 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5921 2.3411 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 2.5568 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7571 1.6730 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3713 1.5521 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3071 -1.3285 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7205 0.2842 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4895 -1.2759 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2099 2.2239 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8691 -1.9886 -1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9080 -0.3118 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2340 -1.8835 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3975 1.6279 -1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6135 -2.5960 -1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7466 0.3600 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7960 -2.5435 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3248 -2.1691 1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9686 -1.1331 2.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1236 2.1728 -1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2796 0.7846 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3044 0.8460 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6501 1.2085 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2253 3.2846 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8671 1.8871 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3570 -1.2403 -1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0803 -0.7333 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9178 3.3057 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2799 1.7187 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0282 -0.1892 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 -0.7549 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 3.2112 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4963 -2.0344 -2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0413 2.1623 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2843 -3.1063 -2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3579 0.3969 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5619 -3.5443 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7426 -3.1470 1.7909 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3541 -2.3540 1.0629 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2370 -1.6023 2.4634 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2090 -1.1840 3.6113 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8672 -1.6203 3.2177 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1287 -0.0712 2.6073 H 1 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
5 24 1 0 0 0 0
5 44 1 0 0 0 0
6 25 1 0 0 0 0
6 45 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
M ISO 6 46 2 47 2 48 2 49 2 50 2 51 2
4. 国际命名与标识
4.1 IUPAC Name
1,7-bis[4-hydroxy-3-(trideuteriomethoxy)phenyl]heptane-3,5-dione
4.2 InChl
InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3/i1D3,2D3
4.3 InChlKey
LBTVHXHERHESKG-WFGJKAKNSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC(=C(C=C2)O)OC)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC(=C(C=C2)O)OC([2H])([2H])[2H])O
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
