3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-1.3192 -0.9185 0.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6643 -1.0423 -2.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8820 -2.7532 0.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7046 0.0369 1.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5285 1.6772 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7715 2.2460 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7761 0.8882 0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3775 2.7264 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5958 -0.6393 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5530 2.9933 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7031 -1.1763 -0.2529 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9164 1.7558 -1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5445 0.6328 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8895 -0.5792 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8860 -2.6874 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4427 -0.8825 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8380 0.8170 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5025 -1.5688 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4513 -0.1681 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7828 -1.3580 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8745 1.0505 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8332 2.5208 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3361 3.0850 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7097 1.4977 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5531 1.0964 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1727 1.2429 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0938 2.0020 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4825 3.6532 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2046 -0.9692 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5979 -1.0745 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4737 3.4488 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0937 3.7409 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9716 -0.6826 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6302 2.0592 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0370 1.4140 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5911 -3.2018 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9253 -2.9427 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 -3.0876 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3742 1.7425 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2646 -2.1232 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4658 -3.3042 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9742 -0.7433 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 18 1 0 0 0 0
3 41 1 0 0 0 0
4 19 1 0 0 0 0
4 42 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-14,16-dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
4.2 InChl
InChI=1S/C16H22O4/c1-11-7-5-3-2-4-6-8-12-9-13(17)10-14(18)15(12)16(19)20-11/h9-11,17-18H,2-8H2,1H3/t11-/m0/s1
4.3 InChlKey
NFEVFCAOVZCHBN-NSHDSACASA-N
4.4 Canonical SMILES
CC1CCCCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1
4.5 lsomeric SMILES
C[C@H]1CCCCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1
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
