3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-3.5451 0.2953 0.5856 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0406 -1.2699 0.5836 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4101 0.8126 -2.1203 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7403 1.7458 -0.2561 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1749 0.3132 0.1786 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2189 1.9729 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4597 2.8428 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6339 1.0211 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7294 0.3653 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0847 -0.6745 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9180 -1.0023 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1421 -2.1895 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7844 0.9587 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2958 -2.2205 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2859 -1.7461 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5579 -0.0762 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0490 2.3895 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8194 -0.8191 1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6406 -2.7192 1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0146 1.8950 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 0.0211 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 1.8904 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0453 2.9888 -0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2824 2.7287 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5402 2.8145 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1104 3.8372 0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7480 -0.4708 -1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1862 -2.2357 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6467 -3.1037 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 -2.3101 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4580 -0.1292 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8385 2.9806 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4224 2.7662 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0957 2.5636 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7577 -1.7587 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8466 -0.7197 1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1576 -0.8379 2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1145 -3.0911 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6721 -2.7842 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 8 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 20 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 15 2 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S,7R,8Z)-7-methoxy-3,6-dimethyl-10-methylidene-5,6,7,11-tetrahydrocyclodeca[b]furan-4-one
4.2 InChl
InChI=1S/C16H20O3/c1-10-5-6-14(18-4)11(2)8-13(17)16-12(3)9-19-15(16)7-10/h5-6,9,11,14H,1,7-8H2,2-4H3/b6-5-/t11-,14-/m0/s1
4.3 InChlKey
KYVMPRMAGALGDM-NCETYUCASA-N
4.4 Canonical SMILES
CC1CC(=O)C2=C(CC(=C)C=CC1OC)OC=C2C
4.5 lsomeric SMILES
C[C@H]1CC(=O)C2=C(CC(=C)/C=C\[C@@H]1OC)OC=C2C
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
